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        <a href="p4vasp-module.html">Package&nbsp;p4vasp</a> ::
        Module&nbsp;Structure
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<h1 class="epydoc">Source Code for <a href="p4vasp.Structure-module.html">Module p4vasp.Structure</a></h1>
<pre class="py-src">
<a name="L1"></a><tt class="py-lineno">   1</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L2"></a><tt class="py-lineno">   2</tt>  <tt class="py-line"><tt class="py-comment"># HappyDoc:docStringFormat='ClassicStructuredText'</tt> </tt>
<a name="L3"></a><tt class="py-lineno">   3</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L4"></a><tt class="py-lineno">   4</tt>  <tt class="py-line"><tt class="py-comment">#  p4vasp is a GUI-program and a library for processing outputs of the</tt> </tt>
<a name="L5"></a><tt class="py-lineno">   5</tt>  <tt class="py-line"><tt class="py-comment">#  Vienna Ab-inition Simulation Package (VASP)</tt> </tt>
<a name="L6"></a><tt class="py-lineno">   6</tt>  <tt class="py-line"><tt class="py-comment">#  (see http://cms.mpi.univie.ac.at/vasp/Welcome.html)</tt> </tt>
<a name="L7"></a><tt class="py-lineno">   7</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L8"></a><tt class="py-lineno">   8</tt>  <tt class="py-line"><tt class="py-comment">#  Copyright (C) 2003  Orest Dubay &lt;odubay@users.sourceforge.net&gt;</tt> </tt>
<a name="L9"></a><tt class="py-lineno">   9</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L10"></a><tt class="py-lineno">  10</tt>  <tt class="py-line"><tt class="py-comment">#  This program is free software; you can redistribute it and/or modify</tt> </tt>
<a name="L11"></a><tt class="py-lineno">  11</tt>  <tt class="py-line"><tt class="py-comment">#  it under the terms of the GNU General Public License as published by</tt> </tt>
<a name="L12"></a><tt class="py-lineno">  12</tt>  <tt class="py-line"><tt class="py-comment">#  the Free Software Foundation; either version 2 of the License, or</tt> </tt>
<a name="L13"></a><tt class="py-lineno">  13</tt>  <tt class="py-line"><tt class="py-comment">#  (at your option) any later version.</tt> </tt>
<a name="L14"></a><tt class="py-lineno">  14</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L15"></a><tt class="py-lineno">  15</tt>  <tt class="py-line"><tt class="py-comment">#  This program is distributed in the hope that it will be useful,</tt> </tt>
<a name="L16"></a><tt class="py-lineno">  16</tt>  <tt class="py-line"><tt class="py-comment">#  but WITHOUT ANY WARRANTY; without even the implied warranty of</tt> </tt>
<a name="L17"></a><tt class="py-lineno">  17</tt>  <tt class="py-line"><tt class="py-comment">#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</tt> </tt>
<a name="L18"></a><tt class="py-lineno">  18</tt>  <tt class="py-line"><tt class="py-comment">#  GNU General Public License for more details.</tt> </tt>
<a name="L19"></a><tt class="py-lineno">  19</tt>  <tt class="py-line"><tt class="py-comment">#</tt> </tt>
<a name="L20"></a><tt class="py-lineno">  20</tt>  <tt class="py-line"><tt class="py-comment">#   You should have received a copy of the GNU General Public License</tt> </tt>
<a name="L21"></a><tt class="py-lineno">  21</tt>  <tt class="py-line"><tt class="py-comment">#  along with this program; if not, write to the Free Software</tt> </tt>
<a name="L22"></a><tt class="py-lineno">  22</tt>  <tt class="py-line"><tt class="py-comment">#  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA</tt> </tt>
<a name="L23"></a><tt class="py-lineno">  23</tt>  <tt class="py-line"> </tt>
<a name="L24"></a><tt class="py-lineno">  24</tt>  <tt class="py-line"> </tt>
<a name="L25"></a><tt class="py-lineno">  25</tt>  <tt class="py-line"> </tt>
<a name="L26"></a><tt class="py-lineno">  26</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt class="py-name">UserDict</tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L27"></a><tt class="py-lineno">  27</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt class="py-name">UserList</tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L28"></a><tt class="py-lineno">  28</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt class="py-name">string</tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L29"></a><tt class="py-lineno">  29</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt class="py-name">sys</tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L30"></a><tt class="py-lineno">  30</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt id="link-0" class="py-name" targets="Package p4vasp=p4vasp-module.html"><a title="p4vasp" class="py-name" href="#" onclick="return doclink('link-0', 'p4vasp', 'link-0');">p4vasp</a></tt><tt class="py-op">.</tt><tt id="link-1" class="py-name" targets="Module p4vasp.matrix=p4vasp.matrix-module.html"><a title="p4vasp.matrix" class="py-name" href="#" onclick="return doclink('link-1', 'matrix', 'link-1');">matrix</a></tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L31"></a><tt class="py-lineno">  31</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt id="link-2" class="py-name"><a title="p4vasp" class="py-name" href="#" onclick="return doclink('link-2', 'p4vasp', 'link-0');">p4vasp</a></tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L32"></a><tt class="py-lineno">  32</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt id="link-3" class="py-name"><a title="p4vasp" class="py-name" href="#" onclick="return doclink('link-3', 'p4vasp', 'link-0');">p4vasp</a></tt><tt class="py-op">.</tt><tt id="link-4" class="py-name" targets="Module p4vasp.util=p4vasp.util-module.html"><a title="p4vasp.util" class="py-name" href="#" onclick="return doclink('link-4', 'util', 'link-4');">util</a></tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L33"></a><tt class="py-lineno">  33</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt id="link-5" class="py-name"><a title="p4vasp" class="py-name" href="#" onclick="return doclink('link-5', 'p4vasp', 'link-0');">p4vasp</a></tt><tt class="py-op">.</tt><tt id="link-6" class="py-name" targets="Module p4vasp.Dictionary=p4vasp.Dictionary-module.html,Class p4vasp.Dictionary.Dictionary=p4vasp.Dictionary.Dictionary-class.html"><a title="p4vasp.Dictionary
p4vasp.Dictionary.Dictionary" class="py-name" href="#" onclick="return doclink('link-6', 'Dictionary', 'link-6');">Dictionary</a></tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L34"></a><tt class="py-lineno">  34</tt>  <tt class="py-line"><tt class="py-keyword">from</tt> <tt id="link-7" class="py-name"><a title="p4vasp" class="py-name" href="#" onclick="return doclink('link-7', 'p4vasp', 'link-0');">p4vasp</a></tt><tt class="py-op">.</tt><tt id="link-8" class="py-name" targets="Module p4vasp.Array=p4vasp.Array-module.html,Class p4vasp.Array.Array=p4vasp.Array.Array-class.html"><a title="p4vasp.Array
p4vasp.Array.Array" class="py-name" href="#" onclick="return doclink('link-8', 'Array', 'link-8');">Array</a></tt> <tt class="py-keyword">import</tt> <tt class="py-op">*</tt> </tt>
<a name="L35"></a><tt class="py-lineno">  35</tt>  <tt class="py-line"> </tt>
<a name="L36"></a><tt class="py-lineno">  36</tt>  <tt class="py-line"> </tt>
<a name="L37"></a><tt class="py-lineno">  37</tt>  <tt class="py-line"><tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L38"></a><tt class="py-lineno">  38</tt>  <tt class="py-line">    <tt class="py-keyword">from</tt> <tt class="py-name">cStringIO</tt> <tt class="py-keyword">import</tt> <tt class="py-name">StringIO</tt> </tt>
<a name="L39"></a><tt class="py-lineno">  39</tt>  <tt class="py-line"><tt class="py-keyword">except</tt> <tt class="py-name">ImportError</tt><tt class="py-op">:</tt> </tt>
<a name="L40"></a><tt class="py-lineno">  40</tt>  <tt class="py-line">    <tt class="py-keyword">from</tt> <tt class="py-name">StringIO</tt> <tt class="py-keyword">import</tt> <tt class="py-name">StringIO</tt> </tt>
<a name="L41"></a><tt class="py-lineno">  41</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord"></a><div id="AtomtypesRecord-def"><a name="L42"></a><tt class="py-lineno">  42</tt> <a class="py-toggle" href="#" id="AtomtypesRecord-toggle" onclick="return toggle('AtomtypesRecord');">-</a><tt class="py-line"><tt class="py-keyword">class</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html">AtomtypesRecord</a><tt class="py-op">(</tt><tt class="py-base-class">ArrayRecord</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord-collapsed" style="display:none;" pad="++++" indent="++++"></div><div id="AtomtypesRecord-expanded"><a name="L43"></a><tt class="py-lineno">  43</tt>  <tt class="py-line">    <tt class="py-docstring">"""This is an ArrayRecord adapted to handle atomtypes more effectively.</tt> </tt>
<a name="L44"></a><tt class="py-lineno">  44</tt>  <tt class="py-line"><tt class="py-docstring">  This defines three fake-attributes to access the *pseudopotential* field parts.</tt> </tt>
<a name="L45"></a><tt class="py-lineno">  45</tt>  <tt class="py-line"><tt class="py-docstring">  The *pseudopotential* field contains three parts: type (e.g. PAW_GGA), specie (e.g. C_s),</tt> </tt>
<a name="L46"></a><tt class="py-lineno">  46</tt>  <tt class="py-line"><tt class="py-docstring">  and version. These fields can be accessed using attributes *pp_type*, *pp_specie*</tt> </tt>
<a name="L47"></a><tt class="py-lineno">  47</tt>  <tt class="py-line"><tt class="py-docstring">  and *pp_version* as it would be real fields (with the exception of the dictionary</tt> </tt>
<a name="L48"></a><tt class="py-lineno">  48</tt>  <tt class="py-line"><tt class="py-docstring">  access).</tt> </tt>
<a name="L49"></a><tt class="py-lineno">  49</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L50"></a><tt class="py-lineno">  50</tt>  <tt class="py-line"><tt class="py-docstring">  Alternatively the methods *getPPType()* , *getPPSpecie()* , *getPPVersion()* ,</tt> </tt>
<a name="L51"></a><tt class="py-lineno">  51</tt>  <tt class="py-line"><tt class="py-docstring">  *setPPType()* , *setPPSpecie()* and *setPPVersion()* can be used for accessing</tt> </tt>
<a name="L52"></a><tt class="py-lineno">  52</tt>  <tt class="py-line"><tt class="py-docstring">  the *pseudopotential* field parts.</tt> </tt>
<a name="L53"></a><tt class="py-lineno">  53</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L54"></a><tt class="py-lineno">  54</tt>  <tt class="py-line"><tt class="py-docstring">   When the *pseudopotential* field can not be splitted to three parts,</tt> </tt>
<a name="L55"></a><tt class="py-lineno">  55</tt>  <tt class="py-line"><tt class="py-docstring">  the missing parts are replaced by "?", this can be done by the method *touchPP()* .</tt> </tt>
<a name="L56"></a><tt class="py-lineno">  56</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L57"></a><tt class="py-lineno">  57</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="AtomtypesRecord.__init__"></a><div id="AtomtypesRecord.__init__-def"><a name="L58"></a><tt class="py-lineno">  58</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.__init__-toggle" onclick="return toggle('AtomtypesRecord.__init__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#__init__">__init__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">array</tt><tt class="py-op">,</tt><tt class="py-param">record</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.__init__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.__init__-expanded"><a name="L59"></a><tt class="py-lineno">  59</tt>  <tt class="py-line">        <tt class="py-docstring">"""Create new *ArrayRecord* .</tt> </tt>
<a name="L60"></a><tt class="py-lineno">  60</tt>  <tt class="py-line"><tt class="py-docstring">        If record can be an instance of *AtomtypesRecord* , possibly from</tt> </tt>
<a name="L61"></a><tt class="py-lineno">  61</tt>  <tt class="py-line"><tt class="py-docstring">        another *Array* than *array* . Fields are then translated according to</tt> </tt>
<a name="L62"></a><tt class="py-lineno">  62</tt>  <tt class="py-line"><tt class="py-docstring">        field names. This could be used for conversion between different array-types.</tt> </tt>
<a name="L63"></a><tt class="py-lineno">  63</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L64"></a><tt class="py-lineno">  64</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">record</tt><tt class="py-op">,</tt><tt id="link-9" class="py-name" targets="Class p4vasp.Structure.AtomtypesRecord=p4vasp.Structure.AtomtypesRecord-class.html,Class p4vasp.cStructure.AtomtypesRecord=p4vasp.cStructure.AtomtypesRecord-class.html"><a title="p4vasp.Structure.AtomtypesRecord
p4vasp.cStructure.AtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-9', 'AtomtypesRecord', 'link-9');">AtomtypesRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L65"></a><tt class="py-lineno">  65</tt>  <tt class="py-line">            <tt id="link-10" class="py-name" targets="Class p4vasp.Array.ArrayRecord=p4vasp.Array.ArrayRecord-class.html"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-10', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">.</tt><tt id="link-11" class="py-name" targets="Method p4vasp.Array.Array.__init__()=p4vasp.Array.Array-class.html#__init__,Method p4vasp.Array.ArrayRecord.__init__()=p4vasp.Array.ArrayRecord-class.html#__init__,Method p4vasp.Array.LateList.__init__()=p4vasp.Array.LateList-class.html#__init__,Method p4vasp.Array.SetLateList.__init__()=p4vasp.Array.SetLateList-class.html#__init__,Method p4vasp.Array.VArray.__init__()=p4vasp.Array.VArray-class.html#__init__,Method p4vasp.Array.rRecordSetLateList.__init__()=p4vasp.Array.rRecordSetLateList-class.html#__init__,Method p4vasp.Array.rcRecordSetLateList.__init__()=p4vasp.Array.rcRecordSetLateList-class.html#__init__,Method p4vasp.ConvexShape.ConvexShape.__init__()=p4vasp.ConvexShape.ConvexShape-class.html#__init__,Method p4vasp.Dictionary.Dictionary.__init__()=p4vasp.Dictionary.Dictionary-class.html#__init__,Method p4vasp.Dictionary.Incar.__init__()=p4vasp.Dictionary.Incar-class.html#__init__,Method p4vasp.Dictionary.StructuredDictionary.__init__()=p4vasp.Dictionary.StructuredDictionary-class.html#__init__,Method p4vasp.FArray.FArray1D.__init__()=p4vasp.FArray.FArray1D-class.html#__init__,Method p4vasp.FArray.FArray2D.__init__()=p4vasp.FArray.FArray2D-class.html#__init__,Method p4vasp.GraphCanvas.Export.__init__()=p4vasp.GraphCanvas.Export-class.html#__init__,Method p4vasp.GraphCanvas.GraphCanvas.__init__()=p4vasp.GraphCanvas.GraphCanvas-class.html#__init__,Method p4vasp.GraphCanvas.GraphCanvasWindow.__init__()=p4vasp.GraphCanvas.GraphCanvasWindow-class.html#__init__,Method p4vasp.GraphCanvas_gtk1.Export.__init__()=p4vasp.GraphCanvas_gtk1.Export-class.html#__init__,Method p4vasp.GraphCanvas_gtk1.GraphCanvas.__init__()=p4vasp.GraphCanvas_gtk1.GraphCanvas-class.html#__init__,Method p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.__init__()=p4vasp.GraphCanvas_gtk1.GraphCanvasWindow-class.html#__init__,Method p4vasp.GraphPM.GraphPM.__init__()=p4vasp.GraphPM.GraphPM-class.html#__init__,Method p4vasp.GraphPM.GraphProperty.__init__()=p4vasp.GraphPM.GraphProperty-class.html#__init__,Method p4vasp.ODPdom.Attr.__init__()=p4vasp.ODPdom.Attr-class.html#__init__,Method p4vasp.ODPdom.AttributeList.__init__()=p4vasp.ODPdom.AttributeList-class.html#__init__,Method p4vasp.ODPdom.CharacterData.__init__()=p4vasp.ODPdom.CharacterData-class.html#__init__,Method p4vasp.ODPdom.ChildrenByTagNameList.__init__()=p4vasp.ODPdom.ChildrenByTagNameList-class.html#__init__,Method p4vasp.ODPdom.DOMException.__init__()=p4vasp.ODPdom.DOMException-class.html#__init__,Method 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p4vasp.applet.SelectionApplet.SelectionApplet.__init__
p4vasp.applet.ShowHideControlApplet.ShowHideControlApplet.__init__
p4vasp.applet.StructureApplet.Measure.__init__
p4vasp.applet.StructureApplet.StructureApplet.__init__
p4vasp.applet.StructureApplet.SubtrSequence.__init__
p4vasp.applet.StructureWindowApplet.StructureWindowApplet.__init__
p4vasp.applet.StructureWindowControlApplet.StructureWindowControlApplet.__init__
p4vasp.applet.StructureWindowControlApplet.SubtrSequence.__init__
p4vasp.applet.VACApplet.VACApplet.__init__
p4vasp.cStructure.AtomInfo.__init__
p4vasp.cStructure.AtomtypesRecord.__init__
p4vasp.cStructure.SelectiveArrayItemWrapper.__init__
p4vasp.cStructure.SelectiveArrayWrapper.__init__
p4vasp.cStructure.Structure.__init__
p4vasp.cmatrix.Matrix.__init__
p4vasp.cmatrix.Vector.__init__
p4vasp.db.DBI.__init__
p4vasp.db.MySQLDBI.__init__
p4vasp.db.Query.__init__
p4vasp.db.SQLiteDBI.__init__
p4vasp.graph.Axis.__init__
p4vasp.graph.Graph.__init__
p4vasp.graph.GraphLine.__init__
p4vasp.graph.Set.__init__
p4vasp.graph.World.__init__
p4vasp.graph.XAxis.__init__
p4vasp.graph.YAxis.__init__
p4vasp.matrix.Matrix.__init__
p4vasp.matrix.Vector.__init__
p4vasp.message.MessageDriver.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.GLUTPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DFrame.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DRecorder.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.__init__
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.__init__
p4vasp.paint3d.data.AmbientLight.__init__
p4vasp.paint3d.data.Arrow.__init__
p4vasp.paint3d.data.Background.__init__
p4vasp.paint3d.data.ColorMaterial.__init__
p4vasp.paint3d.data.Cone.__init__
p4vasp.paint3d.data.Cylinder.__init__
p4vasp.paint3d.data.Frame.__init__
p4vasp.paint3d.data.Line.__init__
p4vasp.paint3d.data.Mesh.__init__
p4vasp.paint3d.data.OrthographicCamera.__init__
p4vasp.paint3d.data.PerspectiveCamera.__init__
p4vasp.paint3d.data.PointLight.__init__
p4vasp.paint3d.data.Sphere.__init__
p4vasp.repository.Descriptor.__init__
p4vasp.repository.DescriptorProfile.__init__
p4vasp.repository.Factory.__init__
p4vasp.repository.FactoryProfile.__init__
p4vasp.repository.Repository.__init__
p4vasp.repository.RepositoryProfile.__init__
p4vasp.schedule'.Scheduler.__init__
p4vasp.setupstore.SetupProfile.__init__
p4vasp.setupstore.SetupProfile_old.__init__
p4vasp.store.AttributeProfile.__init__
p4vasp.store.ClassAttribute.__init__
p4vasp.store.FloatAttribute.__init__
p4vasp.store.FloatListAttribute.__init__
p4vasp.store.FloatTupleAttribute.__init__
p4vasp.store.HexMarshalAttribute.__init__
p4vasp.store.HexPickleAttribute.__init__
p4vasp.store.IgnoreProfile.__init__
p4vasp.store.IntAttribute.__init__
p4vasp.store.IntListAttribute.__init__
p4vasp.store.IntTupleAttribute.__init__
p4vasp.store.ListAttribute.__init__
p4vasp.store.Profile.__init__
p4vasp.store.StringAttribute.__init__
p4vasp.store.StringListAttribute.__init__
p4vasp.util.ParseException.__init__
p4vasp.util.UnknownType.__init__
p4vasp.util.XMLParseException.__init__
p4vasp.uuid.UuidGen.__init__
p4vasp.uuid._GeneratorState.__init__" class="py-name" href="#" onclick="return doclink('link-11', '__init__', 'link-11');">__init__</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">,</tt><tt class="py-name">array</tt><tt class="py-op">,</tt><tt class="py-name">None</tt><tt class="py-op">)</tt> </tt>
<a name="L66"></a><tt class="py-lineno">  66</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-12" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.setAtomtypesRecord()=p4vasp.Structure.AtomtypesRecord-class.html#setAtomtypesRecord,Method p4vasp.cStructure.AtomtypesRecord.setAtomtypesRecord()=p4vasp.cStructure.AtomtypesRecord-class.html#setAtomtypesRecord"><a title="p4vasp.Structure.AtomtypesRecord.setAtomtypesRecord
p4vasp.cStructure.AtomtypesRecord.setAtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-12', 'setAtomtypesRecord', 'link-12');">setAtomtypesRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">record</tt><tt class="py-op">)</tt> </tt>
<a name="L67"></a><tt class="py-lineno">  67</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L68"></a><tt class="py-lineno">  68</tt>  <tt class="py-line">            <tt id="link-13" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-13', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">.</tt><tt id="link-14" class="py-name"><a title="p4vasp.Array.Array.__init__
p4vasp.Array.ArrayRecord.__init__
p4vasp.Array.LateList.__init__
p4vasp.Array.SetLateList.__init__
p4vasp.Array.VArray.__init__
p4vasp.Array.rRecordSetLateList.__init__
p4vasp.Array.rcRecordSetLateList.__init__
p4vasp.ConvexShape.ConvexShape.__init__
p4vasp.Dictionary.Dictionary.__init__
p4vasp.Dictionary.Incar.__init__
p4vasp.Dictionary.StructuredDictionary.__init__
p4vasp.FArray.FArray1D.__init__
p4vasp.FArray.FArray2D.__init__
p4vasp.GraphCanvas.Export.__init__
p4vasp.GraphCanvas.GraphCanvas.__init__
p4vasp.GraphCanvas.GraphCanvasWindow.__init__
p4vasp.GraphCanvas_gtk1.Export.__init__
p4vasp.GraphCanvas_gtk1.GraphCanvas.__init__
p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.__init__
p4vasp.GraphPM.GraphPM.__init__
p4vasp.GraphPM.GraphProperty.__init__
p4vasp.ODPdom.Attr.__init__
p4vasp.ODPdom.AttributeList.__init__
p4vasp.ODPdom.CharacterData.__init__
p4vasp.ODPdom.ChildrenByTagNameList.__init__
p4vasp.ODPdom.DOMException.__init__
p4vasp.ODPdom.Document.__init__
p4vasp.ODPdom.Element.__init__
p4vasp.ODPdom.NamedNodeMap.__init__
p4vasp.ODPdom.Node.__init__
p4vasp.ODPdom.NodeList.__init__
p4vasp.ODPdom.ProcessingInstruction.__init__
p4vasp.Property.FilterPropertyManager.__init__
p4vasp.Property.Property.__init__
p4vasp.Property.PropertyManager.__init__
p4vasp.SQLSystemPM.SQLForcesSequenceLateList.__init__
p4vasp.SQLSystemPM.SQLStructuresLL.__init__
p4vasp.SQLSystemPM.SQLSystemPM.__init__
p4vasp.Selection.Selection.__init__
p4vasp.Structure.AtomInfo.__init__
p4vasp.Structure.AtomtypesArray.__init__
p4vasp.Structure.AtomtypesRecord.__init__
p4vasp.Structure.Structure.__init__
p4vasp.StructureWindow.StructureWindow.__init__
p4vasp.SystemPM.ChgcarStatisticsLateList.__init__
p4vasp.SystemPM.KpointGeneration.__init__
p4vasp.SystemPM.KpointList.__init__
p4vasp.SystemPM.Kpoints.__init__
p4vasp.SystemPM.OldSystemPM.__init__
p4vasp.SystemPM.PoscarSystemPM.__init__
p4vasp.SystemPM.SetupPM.__init__
p4vasp.SystemPM.StructureSequenceLateList.__init__
p4vasp.SystemPM.SystemPM.__init__
p4vasp.SystemPM.SystemPM_URL_Attribute.__init__
p4vasp.SystemPM.SystemRepository.__init__
p4vasp.SystemPM.XMLSystemPM.__init__
p4vasp.SystemPM.cStructureSequenceLateList.__init__
p4vasp.applet.Applet.Applet.__init__
p4vasp.applet.Applet.AppletProfile.__init__
p4vasp.applet.Applet.GraphApplet.__init__
p4vasp.applet.Applet.TextApplet.__init__
p4vasp.applet.Applet.Widgets.__init__
p4vasp.applet.AppletRepositoryProfile.__init__
p4vasp.applet.AppletTree.AppletNode.__init__
p4vasp.applet.AppletTree.AppletTree.__init__
p4vasp.applet.AppletTree.AppletTreeModel.__init__
p4vasp.applet.AppletTree.AppletTreeStoreProfile.__init__
p4vasp.applet.AppletTree_old.AppletNode.__init__
p4vasp.applet.AppletTree_old.AppletTree.__init__
p4vasp.applet.AppletTree_old.AppletTreeStoreProfile.__init__
p4vasp.applet.BuilderApplet.BuilderApplet.__init__
p4vasp.applet.BuilderApplet.StructureTreeModel.__init__
p4vasp.applet.CommitApplet.CommitApplet.__init__
p4vasp.applet.DBApplet.DBApplet.__init__
p4vasp.applet.DBApplet.QueryTreeModel.__init__
p4vasp.applet.DielectricApplet.DielectricApplet.__init__
p4vasp.applet.EditSubZMatApplet.EditSubZMatApplet.__init__
p4vasp.applet.ElectronicApplet.ElectronicApplet.__init__
p4vasp.applet.ElectronicApplet.Line.__init__
p4vasp.applet.ElectronicControlApplet.ElectronicControlApplet.__init__
p4vasp.applet.EnergyConvergenceApplet.EnergyConvergenceApplet.__init__
p4vasp.applet.ExportApplet.ExportApplet.__init__
p4vasp.applet.ForcesConvergenceApplet.ForcesConvergenceApplet.__init__
p4vasp.applet.GraphWindowApplet.GraphWindowApplet.__init__
p4vasp.applet.InfoApplet.InfoApplet.__init__
p4vasp.applet.KpointsViewerApplet.KpointsViewerApplet.__init__
p4vasp.applet.LatticeApplet.LatticeApplet.__init__
p4vasp.applet.LocalPotentialApplet.LocalPotentialApplet.__init__
p4vasp.applet.MeasureApplet.DistanceTreeModel.__init__
p4vasp.applet.MeasureApplet.MeasureApplet.__init__
p4vasp.applet.MoveApplet.MoveApplet.__init__
p4vasp.applet.MultiplyCellApplet.MultiplyCellApplet.__init__
p4vasp.applet.NewApplet.NewApplet.__init__
p4vasp.applet.RotateApplet.RotateApplet.__init__
p4vasp.applet.STMWindowApplet.STMWindowApplet.__init__
p4vasp.applet.STMWindowControlApplet.STMWindowControlApplet.__init__
p4vasp.applet.SelForcesConvergenceApplet.SelForcesConvergenceApplet.__init__
p4vasp.applet.SelectionApplet.SelectionApplet.__init__
p4vasp.applet.ShowHideControlApplet.ShowHideControlApplet.__init__
p4vasp.applet.StructureApplet.Measure.__init__
p4vasp.applet.StructureApplet.StructureApplet.__init__
p4vasp.applet.StructureApplet.SubtrSequence.__init__
p4vasp.applet.StructureWindowApplet.StructureWindowApplet.__init__
p4vasp.applet.StructureWindowControlApplet.StructureWindowControlApplet.__init__
p4vasp.applet.StructureWindowControlApplet.SubtrSequence.__init__
p4vasp.applet.VACApplet.VACApplet.__init__
p4vasp.cStructure.AtomInfo.__init__
p4vasp.cStructure.AtomtypesRecord.__init__
p4vasp.cStructure.SelectiveArrayItemWrapper.__init__
p4vasp.cStructure.SelectiveArrayWrapper.__init__
p4vasp.cStructure.Structure.__init__
p4vasp.cmatrix.Matrix.__init__
p4vasp.cmatrix.Vector.__init__
p4vasp.db.DBI.__init__
p4vasp.db.MySQLDBI.__init__
p4vasp.db.Query.__init__
p4vasp.db.SQLiteDBI.__init__
p4vasp.graph.Axis.__init__
p4vasp.graph.Graph.__init__
p4vasp.graph.GraphLine.__init__
p4vasp.graph.Set.__init__
p4vasp.graph.World.__init__
p4vasp.graph.XAxis.__init__
p4vasp.graph.YAxis.__init__
p4vasp.matrix.Matrix.__init__
p4vasp.matrix.Vector.__init__
p4vasp.message.MessageDriver.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.GLUTPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DFrame.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DRecorder.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.__init__
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.__init__
p4vasp.paint3d.data.AmbientLight.__init__
p4vasp.paint3d.data.Arrow.__init__
p4vasp.paint3d.data.Background.__init__
p4vasp.paint3d.data.ColorMaterial.__init__
p4vasp.paint3d.data.Cone.__init__
p4vasp.paint3d.data.Cylinder.__init__
p4vasp.paint3d.data.Frame.__init__
p4vasp.paint3d.data.Line.__init__
p4vasp.paint3d.data.Mesh.__init__
p4vasp.paint3d.data.OrthographicCamera.__init__
p4vasp.paint3d.data.PerspectiveCamera.__init__
p4vasp.paint3d.data.PointLight.__init__
p4vasp.paint3d.data.Sphere.__init__
p4vasp.repository.Descriptor.__init__
p4vasp.repository.DescriptorProfile.__init__
p4vasp.repository.Factory.__init__
p4vasp.repository.FactoryProfile.__init__
p4vasp.repository.Repository.__init__
p4vasp.repository.RepositoryProfile.__init__
p4vasp.schedule'.Scheduler.__init__
p4vasp.setupstore.SetupProfile.__init__
p4vasp.setupstore.SetupProfile_old.__init__
p4vasp.store.AttributeProfile.__init__
p4vasp.store.ClassAttribute.__init__
p4vasp.store.FloatAttribute.__init__
p4vasp.store.FloatListAttribute.__init__
p4vasp.store.FloatTupleAttribute.__init__
p4vasp.store.HexMarshalAttribute.__init__
p4vasp.store.HexPickleAttribute.__init__
p4vasp.store.IgnoreProfile.__init__
p4vasp.store.IntAttribute.__init__
p4vasp.store.IntListAttribute.__init__
p4vasp.store.IntTupleAttribute.__init__
p4vasp.store.ListAttribute.__init__
p4vasp.store.Profile.__init__
p4vasp.store.StringAttribute.__init__
p4vasp.store.StringListAttribute.__init__
p4vasp.util.ParseException.__init__
p4vasp.util.UnknownType.__init__
p4vasp.util.XMLParseException.__init__
p4vasp.uuid.UuidGen.__init__
p4vasp.uuid._GeneratorState.__init__" class="py-name" href="#" onclick="return doclink('link-14', '__init__', 'link-11');">__init__</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">,</tt><tt class="py-name">array</tt><tt class="py-op">,</tt><tt class="py-name">record</tt><tt class="py-op">)</tt> </tt>
<a name="L69"></a><tt class="py-lineno">  69</tt>  <tt class="py-line"> </tt>
<a name="L70"></a><tt class="py-lineno">  70</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">array_</tt><tt class="py-op">.</tt><tt id="link-15" class="py-name" targets="Method p4vasp.Array.Array.fieldIndex()=p4vasp.Array.Array-class.html#fieldIndex"><a title="p4vasp.Array.Array.fieldIndex" class="py-name" href="#" onclick="return doclink('link-15', 'fieldIndex', 'link-15');">fieldIndex</a></tt><tt class="py-op">(</tt><tt class="py-string">"pseudopotential"</tt><tt class="py-op">)</tt> </tt>
</div><a name="L71"></a><tt class="py-lineno">  71</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.setAtomtypesRecord"></a><div id="AtomtypesRecord.setAtomtypesRecord-def"><a name="L72"></a><tt class="py-lineno">  72</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.setAtomtypesRecord-toggle" onclick="return toggle('AtomtypesRecord.setAtomtypesRecord');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#setAtomtypesRecord">setAtomtypesRecord</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">a</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.setAtomtypesRecord-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.setAtomtypesRecord-expanded"><a name="L73"></a><tt class="py-lineno">  73</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">,</tt><tt id="link-16" class="py-name"><a title="p4vasp.Structure.AtomtypesRecord
p4vasp.cStructure.AtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-16', 'AtomtypesRecord', 'link-9');">AtomtypesRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L74"></a><tt class="py-lineno">  74</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">=</tt><tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-17" class="py-name" targets="Method p4vasp.Array.ArrayRecord.getFields()=p4vasp.Array.ArrayRecord-class.html#getFields,Method p4vasp.cStructure.AtomtypesRecord.getFields()=p4vasp.cStructure.AtomtypesRecord-class.html#getFields"><a title="p4vasp.Array.ArrayRecord.getFields
p4vasp.cStructure.AtomtypesRecord.getFields" class="py-name" href="#" onclick="return doclink('link-17', 'getFields', 'link-17');">getFields</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">;</tt> </tt>
<a name="L75"></a><tt class="py-lineno">  75</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-18" class="py-name"><a title="p4vasp.Array.ArrayRecord.getFields
p4vasp.cStructure.AtomtypesRecord.getFields" class="py-name" href="#" onclick="return doclink('link-18', 'getFields', 'link-17');">getFields</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L76"></a><tt class="py-lineno">  76</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">f</tt><tt class="py-op">:</tt> </tt>
<a name="L77"></a><tt class="py-lineno">  77</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">[</tt><tt class="py-name">x</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">f</tt><tt class="py-op">[</tt><tt class="py-name">x</tt><tt class="py-op">]</tt> </tt>
<a name="L78"></a><tt class="py-lineno">  78</tt>  <tt class="py-line"><tt class="py-comment">#    elif isinstance(init,cp4vasp.AtomtypesRecord):</tt> </tt>
<a name="L79"></a><tt class="py-lineno">  79</tt>  <tt class="py-line"><tt class="py-comment">#      cp4vaspc.AtomtypesRecord_setAtomtypesRecord(self,a)</tt> </tt>
<a name="L80"></a><tt class="py-lineno">  80</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L81"></a><tt class="py-lineno">  81</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt class="py-name">TypeError</tt><tt class="py-op">,</tt><tt class="py-name">a</tt> </tt>
</div><a name="L82"></a><tt class="py-lineno">  82</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.getPPType"></a><div id="AtomtypesRecord.getPPType-def"><a name="L83"></a><tt class="py-lineno">  83</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.getPPType-toggle" onclick="return toggle('AtomtypesRecord.getPPType');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#getPPType">getPPType</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.getPPType-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.getPPType-expanded"><a name="L84"></a><tt class="py-lineno">  84</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L85"></a><tt class="py-lineno">  85</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L86"></a><tt class="py-lineno">  86</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L87"></a><tt class="py-lineno">  87</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="AtomtypesRecord.getPPSpecie"></a><div id="AtomtypesRecord.getPPSpecie-def"><a name="L88"></a><tt class="py-lineno">  88</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.getPPSpecie-toggle" onclick="return toggle('AtomtypesRecord.getPPSpecie');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#getPPSpecie">getPPSpecie</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.getPPSpecie-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.getPPSpecie-expanded"><a name="L89"></a><tt class="py-lineno">  89</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L90"></a><tt class="py-lineno">  90</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L91"></a><tt class="py-lineno">  91</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L92"></a><tt class="py-lineno">  92</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="AtomtypesRecord.getPPVersion"></a><div id="AtomtypesRecord.getPPVersion-def"><a name="L93"></a><tt class="py-lineno">  93</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.getPPVersion-toggle" onclick="return toggle('AtomtypesRecord.getPPVersion');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#getPPVersion">getPPVersion</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.getPPVersion-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.getPPVersion-expanded"><a name="L94"></a><tt class="py-lineno">  94</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L95"></a><tt class="py-lineno">  95</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L96"></a><tt class="py-lineno">  96</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L97"></a><tt class="py-lineno">  97</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="L98"></a><tt class="py-lineno">  98</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.touchPP"></a><div id="AtomtypesRecord.touchPP-def"><a name="L99"></a><tt class="py-lineno">  99</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.touchPP-toggle" onclick="return toggle('AtomtypesRecord.touchPP');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#touchPP">touchPP</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.touchPP-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.touchPP-expanded"><a name="L100"></a><tt class="py-lineno"> 100</tt>  <tt class="py-line">        <tt class="py-docstring">"""Fill missing parts of the *pseudopotential* field with "?"."""</tt> </tt>
<a name="L101"></a><tt class="py-lineno"> 101</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L102"></a><tt class="py-lineno"> 102</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">+=</tt><tt class="py-op">[</tt><tt class="py-string">"?"</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-number">3</tt><tt class="py-op">-</tt><tt id="link-19" class="py-name" targets="Method p4vasp.cStructure.Structure.len()=p4vasp.cStructure.Structure-class.html#len"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-19', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L103"></a><tt class="py-lineno"> 103</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L104"></a><tt class="py-lineno"> 104</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.setPPType"></a><div id="AtomtypesRecord.setPPType-def"><a name="L105"></a><tt class="py-lineno"> 105</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.setPPType-toggle" onclick="return toggle('AtomtypesRecord.setPPType');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#setPPType">setPPType</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.setPPType-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.setPPType-expanded"><a name="L106"></a><tt class="py-lineno"> 106</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L107"></a><tt class="py-lineno"> 107</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">+=</tt><tt class="py-op">[</tt><tt class="py-string">"?"</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-number">3</tt><tt class="py-op">-</tt><tt id="link-20" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-20', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L108"></a><tt class="py-lineno"> 108</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
<a name="L109"></a><tt class="py-lineno"> 109</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L110"></a><tt class="py-lineno"> 110</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.setPPSpecie"></a><div id="AtomtypesRecord.setPPSpecie-def"><a name="L111"></a><tt class="py-lineno"> 111</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.setPPSpecie-toggle" onclick="return toggle('AtomtypesRecord.setPPSpecie');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#setPPSpecie">setPPSpecie</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.setPPSpecie-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.setPPSpecie-expanded"><a name="L112"></a><tt class="py-lineno"> 112</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L113"></a><tt class="py-lineno"> 113</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">+=</tt><tt class="py-op">[</tt><tt class="py-string">"?"</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-number">3</tt><tt class="py-op">-</tt><tt id="link-21" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-21', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L114"></a><tt class="py-lineno"> 114</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
<a name="L115"></a><tt class="py-lineno"> 115</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L116"></a><tt class="py-lineno"> 116</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.setPPVersion"></a><div id="AtomtypesRecord.setPPVersion-def"><a name="L117"></a><tt class="py-lineno"> 117</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.setPPVersion-toggle" onclick="return toggle('AtomtypesRecord.setPPVersion');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#setPPVersion">setPPVersion</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.setPPVersion-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.setPPVersion-expanded"><a name="L118"></a><tt class="py-lineno"> 118</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L119"></a><tt class="py-lineno"> 119</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">+=</tt><tt class="py-op">[</tt><tt class="py-string">"?"</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-number">3</tt><tt class="py-op">-</tt><tt id="link-22" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-22', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L120"></a><tt class="py-lineno"> 120</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
<a name="L121"></a><tt class="py-lineno"> 121</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">pp_index_</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L122"></a><tt class="py-lineno"> 122</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.__getattr__"></a><div id="AtomtypesRecord.__getattr__-def"><a name="L123"></a><tt class="py-lineno"> 123</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.__getattr__-toggle" onclick="return toggle('AtomtypesRecord.__getattr__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#__getattr__">__getattr__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">attr</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.__getattr__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.__getattr__-expanded"><a name="L124"></a><tt class="py-lineno"> 124</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">attr</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">array_</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L125"></a><tt class="py-lineno"> 125</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">record_</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">array_</tt><tt class="py-op">.</tt><tt id="link-23" class="py-name"><a title="p4vasp.Array.Array.fieldIndex" class="py-name" href="#" onclick="return doclink('link-23', 'fieldIndex', 'link-15');">fieldIndex</a></tt><tt class="py-op">(</tt><tt class="py-name">attr</tt><tt class="py-op">)</tt><tt class="py-op">]</tt> </tt>
<a name="L126"></a><tt class="py-lineno"> 126</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_type"</tt><tt class="py-op">:</tt> </tt>
<a name="L127"></a><tt class="py-lineno"> 127</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-24" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.getPPType()=p4vasp.Structure.AtomtypesRecord-class.html#getPPType"><a title="p4vasp.Structure.AtomtypesRecord.getPPType" class="py-name" href="#" onclick="return doclink('link-24', 'getPPType', 'link-24');">getPPType</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L128"></a><tt class="py-lineno"> 128</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_specie"</tt><tt class="py-op">:</tt> </tt>
<a name="L129"></a><tt class="py-lineno"> 129</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-25" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.getPPSpecie()=p4vasp.Structure.AtomtypesRecord-class.html#getPPSpecie"><a title="p4vasp.Structure.AtomtypesRecord.getPPSpecie" class="py-name" href="#" onclick="return doclink('link-25', 'getPPSpecie', 'link-25');">getPPSpecie</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L130"></a><tt class="py-lineno"> 130</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_version"</tt><tt class="py-op">:</tt> </tt>
<a name="L131"></a><tt class="py-lineno"> 131</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-26" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.getPPVersion()=p4vasp.Structure.AtomtypesRecord-class.html#getPPVersion"><a title="p4vasp.Structure.AtomtypesRecord.getPPVersion" class="py-name" href="#" onclick="return doclink('link-26', 'getPPVersion', 'link-26');">getPPVersion</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L132"></a><tt class="py-lineno"> 132</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L133"></a><tt class="py-lineno"> 133</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt class="py-name">AttributeError</tt><tt class="py-op">(</tt><tt class="py-name">attr</tt><tt class="py-op">)</tt> </tt>
</div><a name="L134"></a><tt class="py-lineno"> 134</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesRecord.__setattr__"></a><div id="AtomtypesRecord.__setattr__-def"><a name="L135"></a><tt class="py-lineno"> 135</tt> <a class="py-toggle" href="#" id="AtomtypesRecord.__setattr__-toggle" onclick="return toggle('AtomtypesRecord.__setattr__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesRecord-class.html#__setattr__">__setattr__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">attr</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesRecord.__setattr__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesRecord.__setattr__-expanded"><a name="L136"></a><tt class="py-lineno"> 136</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">attr</tt> <tt class="py-keyword">in</tt> <tt class="py-op">[</tt><tt class="py-string">"record_"</tt><tt class="py-op">,</tt><tt class="py-string">"array_"</tt><tt class="py-op">,</tt><tt class="py-string">"pp_index_"</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L137"></a><tt class="py-lineno"> 137</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">__dict__</tt><tt class="py-op">[</tt><tt class="py-name">attr</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
<a name="L138"></a><tt class="py-lineno"> 138</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_type"</tt><tt class="py-op">:</tt> </tt>
<a name="L139"></a><tt class="py-lineno"> 139</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-27" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.setPPType()=p4vasp.Structure.AtomtypesRecord-class.html#setPPType"><a title="p4vasp.Structure.AtomtypesRecord.setPPType" class="py-name" href="#" onclick="return doclink('link-27', 'setPPType', 'link-27');">setPPType</a></tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">)</tt> </tt>
<a name="L140"></a><tt class="py-lineno"> 140</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_specie"</tt><tt class="py-op">:</tt> </tt>
<a name="L141"></a><tt class="py-lineno"> 141</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-28" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.setPPSpecie()=p4vasp.Structure.AtomtypesRecord-class.html#setPPSpecie"><a title="p4vasp.Structure.AtomtypesRecord.setPPSpecie" class="py-name" href="#" onclick="return doclink('link-28', 'setPPSpecie', 'link-28');">setPPSpecie</a></tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">)</tt> </tt>
<a name="L142"></a><tt class="py-lineno"> 142</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt><tt class="py-op">==</tt><tt class="py-string">"pp_version"</tt><tt class="py-op">:</tt> </tt>
<a name="L143"></a><tt class="py-lineno"> 143</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-29" class="py-name" targets="Method p4vasp.Structure.AtomtypesRecord.setPPVersion()=p4vasp.Structure.AtomtypesRecord-class.html#setPPVersion"><a title="p4vasp.Structure.AtomtypesRecord.setPPVersion" class="py-name" href="#" onclick="return doclink('link-29', 'setPPVersion', 'link-29');">setPPVersion</a></tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">)</tt> </tt>
<a name="L144"></a><tt class="py-lineno"> 144</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">attr</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">array_</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L145"></a><tt class="py-lineno"> 145</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">__dict__</tt><tt class="py-op">[</tt><tt class="py-string">"record_"</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">array_</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">.</tt><tt class="py-name">index</tt><tt class="py-op">(</tt><tt class="py-name">attr</tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
</div></div><a name="L146"></a><tt class="py-lineno"> 146</tt>  <tt class="py-line"> </tt>
<a name="DefaultAtomtypesRecord"></a><div id="DefaultAtomtypesRecord-def"><a name="L147"></a><tt class="py-lineno"> 147</tt> <a class="py-toggle" href="#" id="DefaultAtomtypesRecord-toggle" onclick="return toggle('DefaultAtomtypesRecord');">-</a><tt class="py-line"><tt class="py-keyword">class</tt> <a class="py-def-name" href="p4vasp.Structure.DefaultAtomtypesRecord-class.html">DefaultAtomtypesRecord</a><tt class="py-op">:</tt> </tt>
</div><div id="DefaultAtomtypesRecord-collapsed" style="display:none;" pad="++++" indent="++++"></div><div id="DefaultAtomtypesRecord-expanded"><a name="L148"></a><tt class="py-lineno"> 148</tt>  <tt class="py-line">    <tt class="py-docstring">"""This object is returned by default by the</tt> </tt>
<a name="L149"></a><tt class="py-lineno"> 149</tt>  <tt class="py-line"><tt class="py-docstring">  AtomtypesArray.getRocordForElementSafe() (or similar methods)</tt> </tt>
<a name="L150"></a><tt class="py-lineno"> 150</tt>  <tt class="py-line"><tt class="py-docstring">  when no suitable record is found.</tt> </tt>
<a name="L151"></a><tt class="py-lineno"> 151</tt>  <tt class="py-line"><tt class="py-docstring">  This should not happen in normal conditions.</tt> </tt>
<a name="L152"></a><tt class="py-lineno"> 152</tt>  <tt class="py-line"><tt class="py-docstring">  However it serves as backup defaults for atom colors and radii.</tt> </tt>
<a name="L153"></a><tt class="py-lineno"> 153</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L154"></a><tt class="py-lineno"> 154</tt>  <tt class="py-line">    <tt id="link-30" class="py-name" targets="Variable p4vasp.Structure.DefaultAtomtypesRecord.mass=p4vasp.Structure.DefaultAtomtypesRecord-class.html#mass"><a title="p4vasp.Structure.DefaultAtomtypesRecord.mass" class="py-name" href="#" onclick="return doclink('link-30', 'mass', 'link-30');">mass</a></tt>     <tt class="py-op">=</tt> <tt class="py-number">0.0</tt> </tt>
<a name="L155"></a><tt class="py-lineno"> 155</tt>  <tt class="py-line">    <tt id="link-31" class="py-name" targets="Variable p4vasp.Structure.DefaultAtomtypesRecord.radius=p4vasp.Structure.DefaultAtomtypesRecord-class.html#radius"><a title="p4vasp.Structure.DefaultAtomtypesRecord.radius" class="py-name" href="#" onclick="return doclink('link-31', 'radius', 'link-31');">radius</a></tt>   <tt class="py-op">=</tt> <tt class="py-number">1.0</tt> </tt>
<a name="L156"></a><tt class="py-lineno"> 156</tt>  <tt class="py-line">    <tt id="link-32" class="py-name" targets="Variable p4vasp.Structure.DefaultAtomtypesRecord.covalent=p4vasp.Structure.DefaultAtomtypesRecord-class.html#covalent"><a title="p4vasp.Structure.DefaultAtomtypesRecord.covalent" class="py-name" href="#" onclick="return doclink('link-32', 'covalent', 'link-32');">covalent</a></tt> <tt class="py-op">=</tt> <tt class="py-number">1.0</tt> </tt>
<a name="L157"></a><tt class="py-lineno"> 157</tt>  <tt class="py-line">    <tt id="link-33" class="py-name" targets="Variable p4vasp.GraphCanvas.red=p4vasp.GraphCanvas-module.html#red,Variable p4vasp.GraphPM.red=p4vasp.GraphPM-module.html#red,Variable p4vasp.Structure.DefaultAtomtypesRecord.red=p4vasp.Structure.DefaultAtomtypesRecord-class.html#red,Variable p4vasp.graph.red=p4vasp.graph-module.html#red"><a title="p4vasp.GraphCanvas.red
p4vasp.GraphPM.red
p4vasp.Structure.DefaultAtomtypesRecord.red
p4vasp.graph.red" class="py-name" href="#" onclick="return doclink('link-33', 'red', 'link-33');">red</a></tt>      <tt class="py-op">=</tt> <tt class="py-number">1.0</tt> </tt>
<a name="L158"></a><tt class="py-lineno"> 158</tt>  <tt class="py-line">    <tt id="link-34" class="py-name" targets="Variable p4vasp.GraphCanvas.green=p4vasp.GraphCanvas-module.html#green,Variable p4vasp.GraphPM.green=p4vasp.GraphPM-module.html#green,Variable p4vasp.Structure.DefaultAtomtypesRecord.green=p4vasp.Structure.DefaultAtomtypesRecord-class.html#green,Variable p4vasp.graph.green=p4vasp.graph-module.html#green"><a title="p4vasp.GraphCanvas.green
p4vasp.GraphPM.green
p4vasp.Structure.DefaultAtomtypesRecord.green
p4vasp.graph.green" class="py-name" href="#" onclick="return doclink('link-34', 'green', 'link-34');">green</a></tt>    <tt class="py-op">=</tt> <tt class="py-number">1.0</tt> </tt>
<a name="L159"></a><tt class="py-lineno"> 159</tt>  <tt class="py-line">    <tt id="link-35" class="py-name" targets="Variable p4vasp.GraphCanvas.blue=p4vasp.GraphCanvas-module.html#blue,Variable p4vasp.GraphPM.blue=p4vasp.GraphPM-module.html#blue,Variable p4vasp.Structure.DefaultAtomtypesRecord.blue=p4vasp.Structure.DefaultAtomtypesRecord-class.html#blue,Variable p4vasp.graph.blue=p4vasp.graph-module.html#blue"><a title="p4vasp.GraphCanvas.blue
p4vasp.GraphPM.blue
p4vasp.Structure.DefaultAtomtypesRecord.blue
p4vasp.graph.blue" class="py-name" href="#" onclick="return doclink('link-35', 'blue', 'link-35');">blue</a></tt>     <tt class="py-op">=</tt> <tt class="py-number">1.0</tt> </tt>
</div><a name="L160"></a><tt class="py-lineno"> 160</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray"></a><div id="AtomtypesArray-def"><a name="L161"></a><tt class="py-lineno"> 161</tt> <a class="py-toggle" href="#" id="AtomtypesArray-toggle" onclick="return toggle('AtomtypesArray');">-</a><tt class="py-line"><tt class="py-keyword">class</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html">AtomtypesArray</a><tt class="py-op">(</tt><tt class="py-base-class">Array</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray-collapsed" style="display:none;" pad="++++" indent="++++"></div><div id="AtomtypesArray-expanded"><a name="L162"></a><tt class="py-lineno"> 162</tt>  <tt class="py-line">    <tt class="py-docstring">"""This is a special array for keeping atomtypes.</tt> </tt>
<a name="L163"></a><tt class="py-lineno"> 163</tt>  <tt class="py-line"><tt class="py-docstring">  There is no counterpart for this object in the cStructure module,</tt> </tt>
<a name="L164"></a><tt class="py-lineno"> 164</tt>  <tt class="py-line"><tt class="py-docstring">  therefore it is recomended to use AtomInfo class rather than directly AtomtypesArray</tt> </tt>
<a name="L165"></a><tt class="py-lineno"> 165</tt>  <tt class="py-line"><tt class="py-docstring">  whenever possible.</tt> </tt>
<a name="L166"></a><tt class="py-lineno"> 166</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L167"></a><tt class="py-lineno"> 167</tt>  <tt class="py-line"><tt class="py-docstring">  Usual fields are:</tt> </tt>
<a name="L168"></a><tt class="py-lineno"> 168</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L169"></a><tt class="py-lineno"> 169</tt>  <tt class="py-line"><tt class="py-docstring">      || **index** || **field**        || **type**        ||</tt> </tt>
<a name="L170"></a><tt class="py-lineno"> 170</tt>  <tt class="py-line"><tt class="py-docstring">      ||  0        || atomspertype     || INT_TYPE        ||</tt> </tt>
<a name="L171"></a><tt class="py-lineno"> 171</tt>  <tt class="py-line"><tt class="py-docstring">      ||  1        || element          || STRING_TYPE     ||</tt> </tt>
<a name="L172"></a><tt class="py-lineno"> 172</tt>  <tt class="py-line"><tt class="py-docstring">      ||  2        || mass             || FLOAT_TYPE      ||</tt> </tt>
<a name="L173"></a><tt class="py-lineno"> 173</tt>  <tt class="py-line"><tt class="py-docstring">      ||  3        || valence          || FLOAT_TYPE      ||</tt> </tt>
<a name="L174"></a><tt class="py-lineno"> 174</tt>  <tt class="py-line"><tt class="py-docstring">      ||  4        || pseudopotential  || STRING_TYPE     ||</tt> </tt>
<a name="L175"></a><tt class="py-lineno"> 175</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L176"></a><tt class="py-lineno"> 176</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L177"></a><tt class="py-lineno"> 177</tt>  <tt class="py-line">    <tt id="link-36" class="py-name" targets="Variable p4vasp.Structure.AtomtypesArray.default_record=p4vasp.Structure.AtomtypesArray-class.html#default_record"><a title="p4vasp.Structure.AtomtypesArray.default_record" class="py-name" href="#" onclick="return doclink('link-36', 'default_record', 'link-36');">default_record</a></tt> <tt class="py-op">=</tt> <tt id="link-37" class="py-name" targets="Class p4vasp.Structure.DefaultAtomtypesRecord=p4vasp.Structure.DefaultAtomtypesRecord-class.html"><a title="p4vasp.Structure.DefaultAtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-37', 'DefaultAtomtypesRecord', 'link-37');">DefaultAtomtypesRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="AtomtypesArray.__init__"></a><div id="AtomtypesArray.__init__-def"><a name="L178"></a><tt class="py-lineno"> 178</tt> <a class="py-toggle" href="#" id="AtomtypesArray.__init__-toggle" onclick="return toggle('AtomtypesArray.__init__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#__init__">__init__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">data</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-param">name</tt><tt class="py-op">=</tt><tt class="py-string">"atomtypes"</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.__init__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.__init__-expanded"><a name="L179"></a><tt class="py-lineno"> 179</tt>  <tt class="py-line">        <tt class="py-docstring">"""Creates new AtomtypesArray the same way than the Array is.</tt> </tt>
<a name="L180"></a><tt class="py-lineno"> 180</tt>  <tt class="py-line"><tt class="py-docstring">    When using a python list as the *data* argument, usual fields are created automaticaly</tt> </tt>
<a name="L181"></a><tt class="py-lineno"> 181</tt>  <tt class="py-line"><tt class="py-docstring">    (including field types and formats of course).</tt> </tt>
<a name="L182"></a><tt class="py-lineno"> 182</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L183"></a><tt class="py-lineno"> 183</tt>  <tt class="py-line">        <tt id="link-38" class="py-name"><a title="p4vasp.Array
p4vasp.Array.Array" class="py-name" href="#" onclick="return doclink('link-38', 'Array', 'link-8');">Array</a></tt><tt class="py-op">.</tt><tt id="link-39" class="py-name"><a title="p4vasp.Array.Array.__init__
p4vasp.Array.ArrayRecord.__init__
p4vasp.Array.LateList.__init__
p4vasp.Array.SetLateList.__init__
p4vasp.Array.VArray.__init__
p4vasp.Array.rRecordSetLateList.__init__
p4vasp.Array.rcRecordSetLateList.__init__
p4vasp.ConvexShape.ConvexShape.__init__
p4vasp.Dictionary.Dictionary.__init__
p4vasp.Dictionary.Incar.__init__
p4vasp.Dictionary.StructuredDictionary.__init__
p4vasp.FArray.FArray1D.__init__
p4vasp.FArray.FArray2D.__init__
p4vasp.GraphCanvas.Export.__init__
p4vasp.GraphCanvas.GraphCanvas.__init__
p4vasp.GraphCanvas.GraphCanvasWindow.__init__
p4vasp.GraphCanvas_gtk1.Export.__init__
p4vasp.GraphCanvas_gtk1.GraphCanvas.__init__
p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.__init__
p4vasp.GraphPM.GraphPM.__init__
p4vasp.GraphPM.GraphProperty.__init__
p4vasp.ODPdom.Attr.__init__
p4vasp.ODPdom.AttributeList.__init__
p4vasp.ODPdom.CharacterData.__init__
p4vasp.ODPdom.ChildrenByTagNameList.__init__
p4vasp.ODPdom.DOMException.__init__
p4vasp.ODPdom.Document.__init__
p4vasp.ODPdom.Element.__init__
p4vasp.ODPdom.NamedNodeMap.__init__
p4vasp.ODPdom.Node.__init__
p4vasp.ODPdom.NodeList.__init__
p4vasp.ODPdom.ProcessingInstruction.__init__
p4vasp.Property.FilterPropertyManager.__init__
p4vasp.Property.Property.__init__
p4vasp.Property.PropertyManager.__init__
p4vasp.SQLSystemPM.SQLForcesSequenceLateList.__init__
p4vasp.SQLSystemPM.SQLStructuresLL.__init__
p4vasp.SQLSystemPM.SQLSystemPM.__init__
p4vasp.Selection.Selection.__init__
p4vasp.Structure.AtomInfo.__init__
p4vasp.Structure.AtomtypesArray.__init__
p4vasp.Structure.AtomtypesRecord.__init__
p4vasp.Structure.Structure.__init__
p4vasp.StructureWindow.StructureWindow.__init__
p4vasp.SystemPM.ChgcarStatisticsLateList.__init__
p4vasp.SystemPM.KpointGeneration.__init__
p4vasp.SystemPM.KpointList.__init__
p4vasp.SystemPM.Kpoints.__init__
p4vasp.SystemPM.OldSystemPM.__init__
p4vasp.SystemPM.PoscarSystemPM.__init__
p4vasp.SystemPM.SetupPM.__init__
p4vasp.SystemPM.StructureSequenceLateList.__init__
p4vasp.SystemPM.SystemPM.__init__
p4vasp.SystemPM.SystemPM_URL_Attribute.__init__
p4vasp.SystemPM.SystemRepository.__init__
p4vasp.SystemPM.XMLSystemPM.__init__
p4vasp.SystemPM.cStructureSequenceLateList.__init__
p4vasp.applet.Applet.Applet.__init__
p4vasp.applet.Applet.AppletProfile.__init__
p4vasp.applet.Applet.GraphApplet.__init__
p4vasp.applet.Applet.TextApplet.__init__
p4vasp.applet.Applet.Widgets.__init__
p4vasp.applet.AppletRepositoryProfile.__init__
p4vasp.applet.AppletTree.AppletNode.__init__
p4vasp.applet.AppletTree.AppletTree.__init__
p4vasp.applet.AppletTree.AppletTreeModel.__init__
p4vasp.applet.AppletTree.AppletTreeStoreProfile.__init__
p4vasp.applet.AppletTree_old.AppletNode.__init__
p4vasp.applet.AppletTree_old.AppletTree.__init__
p4vasp.applet.AppletTree_old.AppletTreeStoreProfile.__init__
p4vasp.applet.BuilderApplet.BuilderApplet.__init__
p4vasp.applet.BuilderApplet.StructureTreeModel.__init__
p4vasp.applet.CommitApplet.CommitApplet.__init__
p4vasp.applet.DBApplet.DBApplet.__init__
p4vasp.applet.DBApplet.QueryTreeModel.__init__
p4vasp.applet.DielectricApplet.DielectricApplet.__init__
p4vasp.applet.EditSubZMatApplet.EditSubZMatApplet.__init__
p4vasp.applet.ElectronicApplet.ElectronicApplet.__init__
p4vasp.applet.ElectronicApplet.Line.__init__
p4vasp.applet.ElectronicControlApplet.ElectronicControlApplet.__init__
p4vasp.applet.EnergyConvergenceApplet.EnergyConvergenceApplet.__init__
p4vasp.applet.ExportApplet.ExportApplet.__init__
p4vasp.applet.ForcesConvergenceApplet.ForcesConvergenceApplet.__init__
p4vasp.applet.GraphWindowApplet.GraphWindowApplet.__init__
p4vasp.applet.InfoApplet.InfoApplet.__init__
p4vasp.applet.KpointsViewerApplet.KpointsViewerApplet.__init__
p4vasp.applet.LatticeApplet.LatticeApplet.__init__
p4vasp.applet.LocalPotentialApplet.LocalPotentialApplet.__init__
p4vasp.applet.MeasureApplet.DistanceTreeModel.__init__
p4vasp.applet.MeasureApplet.MeasureApplet.__init__
p4vasp.applet.MoveApplet.MoveApplet.__init__
p4vasp.applet.MultiplyCellApplet.MultiplyCellApplet.__init__
p4vasp.applet.NewApplet.NewApplet.__init__
p4vasp.applet.RotateApplet.RotateApplet.__init__
p4vasp.applet.STMWindowApplet.STMWindowApplet.__init__
p4vasp.applet.STMWindowControlApplet.STMWindowControlApplet.__init__
p4vasp.applet.SelForcesConvergenceApplet.SelForcesConvergenceApplet.__init__
p4vasp.applet.SelectionApplet.SelectionApplet.__init__
p4vasp.applet.ShowHideControlApplet.ShowHideControlApplet.__init__
p4vasp.applet.StructureApplet.Measure.__init__
p4vasp.applet.StructureApplet.StructureApplet.__init__
p4vasp.applet.StructureApplet.SubtrSequence.__init__
p4vasp.applet.StructureWindowApplet.StructureWindowApplet.__init__
p4vasp.applet.StructureWindowControlApplet.StructureWindowControlApplet.__init__
p4vasp.applet.StructureWindowControlApplet.SubtrSequence.__init__
p4vasp.applet.VACApplet.VACApplet.__init__
p4vasp.cStructure.AtomInfo.__init__
p4vasp.cStructure.AtomtypesRecord.__init__
p4vasp.cStructure.SelectiveArrayItemWrapper.__init__
p4vasp.cStructure.SelectiveArrayWrapper.__init__
p4vasp.cStructure.Structure.__init__
p4vasp.cmatrix.Matrix.__init__
p4vasp.cmatrix.Vector.__init__
p4vasp.db.DBI.__init__
p4vasp.db.MySQLDBI.__init__
p4vasp.db.Query.__init__
p4vasp.db.SQLiteDBI.__init__
p4vasp.graph.Axis.__init__
p4vasp.graph.Graph.__init__
p4vasp.graph.GraphLine.__init__
p4vasp.graph.Set.__init__
p4vasp.graph.World.__init__
p4vasp.graph.XAxis.__init__
p4vasp.graph.YAxis.__init__
p4vasp.matrix.Matrix.__init__
p4vasp.matrix.Vector.__init__
p4vasp.message.MessageDriver.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.__init__
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.GLUTPaint3D.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DFrame.__init__
p4vasp.paint3d.OpenGLPaint3D.OpenGLPaint3DRecorder.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.__init__
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.__init__
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.__init__
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.__init__
p4vasp.paint3d.data.AmbientLight.__init__
p4vasp.paint3d.data.Arrow.__init__
p4vasp.paint3d.data.Background.__init__
p4vasp.paint3d.data.ColorMaterial.__init__
p4vasp.paint3d.data.Cone.__init__
p4vasp.paint3d.data.Cylinder.__init__
p4vasp.paint3d.data.Frame.__init__
p4vasp.paint3d.data.Line.__init__
p4vasp.paint3d.data.Mesh.__init__
p4vasp.paint3d.data.OrthographicCamera.__init__
p4vasp.paint3d.data.PerspectiveCamera.__init__
p4vasp.paint3d.data.PointLight.__init__
p4vasp.paint3d.data.Sphere.__init__
p4vasp.repository.Descriptor.__init__
p4vasp.repository.DescriptorProfile.__init__
p4vasp.repository.Factory.__init__
p4vasp.repository.FactoryProfile.__init__
p4vasp.repository.Repository.__init__
p4vasp.repository.RepositoryProfile.__init__
p4vasp.schedule'.Scheduler.__init__
p4vasp.setupstore.SetupProfile.__init__
p4vasp.setupstore.SetupProfile_old.__init__
p4vasp.store.AttributeProfile.__init__
p4vasp.store.ClassAttribute.__init__
p4vasp.store.FloatAttribute.__init__
p4vasp.store.FloatListAttribute.__init__
p4vasp.store.FloatTupleAttribute.__init__
p4vasp.store.HexMarshalAttribute.__init__
p4vasp.store.HexPickleAttribute.__init__
p4vasp.store.IgnoreProfile.__init__
p4vasp.store.IntAttribute.__init__
p4vasp.store.IntListAttribute.__init__
p4vasp.store.IntTupleAttribute.__init__
p4vasp.store.ListAttribute.__init__
p4vasp.store.Profile.__init__
p4vasp.store.StringAttribute.__init__
p4vasp.store.StringListAttribute.__init__
p4vasp.util.ParseException.__init__
p4vasp.util.UnknownType.__init__
p4vasp.util.XMLParseException.__init__
p4vasp.uuid.UuidGen.__init__
p4vasp.uuid._GeneratorState.__init__" class="py-name" href="#" onclick="return doclink('link-39', '__init__', 'link-11');">__init__</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">,</tt><tt id="link-40" class="py-name" targets="Module p4vasp.paint3d.data=p4vasp.paint3d.data-module.html"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-40', 'data', 'link-40');">data</a></tt><tt class="py-op">,</tt><tt id="link-41" class="py-name" targets="Variable p4vasp.applet.Applet.Applet.name=p4vasp.applet.Applet.Applet-class.html#name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-41', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt id="link-42" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-42', 'name', 'link-41');">name</a></tt><tt class="py-op">)</tt> </tt>
<a name="L184"></a><tt class="py-lineno"> 184</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt id="link-43" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-43', 'data', 'link-40');">data</a></tt><tt class="py-op">,</tt><tt id="link-44" class="py-name" targets="Class p4vasp.Structure.AtomtypesArray=p4vasp.Structure.AtomtypesArray-class.html"><a title="p4vasp.Structure.AtomtypesArray" class="py-name" href="#" onclick="return doclink('link-44', 'AtomtypesArray', 'link-44');">AtomtypesArray</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L185"></a><tt class="py-lineno"> 185</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-45" class="py-name" targets="Method p4vasp.Structure.AtomtypesArray.setAtomtypesArray()=p4vasp.Structure.AtomtypesArray-class.html#setAtomtypesArray"><a title="p4vasp.Structure.AtomtypesArray.setAtomtypesArray" class="py-name" href="#" onclick="return doclink('link-45', 'setAtomtypesArray', 'link-45');">setAtomtypesArray</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt> </tt>
<a name="L186"></a><tt class="py-lineno"> 186</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt id="link-46" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-46', 'data', 'link-40');">data</a></tt><tt class="py-op">)</tt> <tt class="py-keyword">is</tt> <tt class="py-name">ListType</tt><tt class="py-op">:</tt> </tt>
<a name="L187"></a><tt class="py-lineno"> 187</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">dimension</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"type"</tt><tt class="py-op">]</tt> </tt>
<a name="L188"></a><tt class="py-lineno"> 188</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">,</tt> </tt>
<a name="L189"></a><tt class="py-lineno"> 189</tt>  <tt class="py-line">                        <tt class="py-string">"element"</tt><tt class="py-op">,</tt> </tt>
<a name="L190"></a><tt class="py-lineno"> 190</tt>  <tt class="py-line">                        <tt class="py-string">"mass"</tt><tt class="py-op">,</tt> </tt>
<a name="L191"></a><tt class="py-lineno"> 191</tt>  <tt class="py-line">                        <tt class="py-string">"valence"</tt><tt class="py-op">,</tt> </tt>
<a name="L192"></a><tt class="py-lineno"> 192</tt>  <tt class="py-line">                        <tt class="py-string">"pseudopotential"</tt><tt class="py-op">]</tt> </tt>
<a name="L193"></a><tt class="py-lineno"> 193</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">type</tt> <tt class="py-op">=</tt><tt class="py-op">[</tt><tt id="link-47" class="py-name" targets="Variable p4vasp.Array.INT_TYPE=p4vasp.Array-module.html#INT_TYPE,Variable p4vasp.Dictionary.INT_TYPE=p4vasp.Dictionary-module.html#INT_TYPE,Variable p4vasp.GraphCanvas.INT_TYPE=p4vasp.GraphCanvas-module.html#INT_TYPE,Variable p4vasp.GraphPM.INT_TYPE=p4vasp.GraphPM-module.html#INT_TYPE,Variable p4vasp.INT_TYPE=p4vasp-module.html#INT_TYPE,Variable p4vasp.Property.INT_TYPE=p4vasp.Property-module.html#INT_TYPE,Variable p4vasp.Structure.INT_TYPE=p4vasp.Structure-module.html#INT_TYPE,Variable p4vasp.graph.INT_TYPE=p4vasp.graph-module.html#INT_TYPE,Variable p4vasp.repository.INT_TYPE=p4vasp.repository-module.html#INT_TYPE,Variable p4vasp.util.INT_TYPE=p4vasp.util-module.html#INT_TYPE"><a title="p4vasp.Array.INT_TYPE
p4vasp.Dictionary.INT_TYPE
p4vasp.GraphCanvas.INT_TYPE
p4vasp.GraphPM.INT_TYPE
p4vasp.INT_TYPE
p4vasp.Property.INT_TYPE
p4vasp.Structure.INT_TYPE
p4vasp.graph.INT_TYPE
p4vasp.repository.INT_TYPE
p4vasp.util.INT_TYPE" class="py-name" href="#" onclick="return doclink('link-47', 'INT_TYPE', 'link-47');">INT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L194"></a><tt class="py-lineno"> 194</tt>  <tt class="py-line">                        <tt id="link-48" class="py-name" targets="Variable p4vasp.Array.STRING_TYPE=p4vasp.Array-module.html#STRING_TYPE,Variable p4vasp.Dictionary.STRING_TYPE=p4vasp.Dictionary-module.html#STRING_TYPE,Variable p4vasp.GraphCanvas.STRING_TYPE=p4vasp.GraphCanvas-module.html#STRING_TYPE,Variable p4vasp.GraphPM.STRING_TYPE=p4vasp.GraphPM-module.html#STRING_TYPE,Variable p4vasp.Property.STRING_TYPE=p4vasp.Property-module.html#STRING_TYPE,Variable p4vasp.STRING_TYPE=p4vasp-module.html#STRING_TYPE,Variable p4vasp.Structure.STRING_TYPE=p4vasp.Structure-module.html#STRING_TYPE,Variable p4vasp.graph.STRING_TYPE=p4vasp.graph-module.html#STRING_TYPE,Variable p4vasp.repository.STRING_TYPE=p4vasp.repository-module.html#STRING_TYPE,Variable p4vasp.util.STRING_TYPE=p4vasp.util-module.html#STRING_TYPE"><a title="p4vasp.Array.STRING_TYPE
p4vasp.Dictionary.STRING_TYPE
p4vasp.GraphCanvas.STRING_TYPE
p4vasp.GraphPM.STRING_TYPE
p4vasp.Property.STRING_TYPE
p4vasp.STRING_TYPE
p4vasp.Structure.STRING_TYPE
p4vasp.graph.STRING_TYPE
p4vasp.repository.STRING_TYPE
p4vasp.util.STRING_TYPE" class="py-name" href="#" onclick="return doclink('link-48', 'STRING_TYPE', 'link-48');">STRING_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L195"></a><tt class="py-lineno"> 195</tt>  <tt class="py-line">                        <tt id="link-49" class="py-name" targets="Variable p4vasp.Array.FLOAT_TYPE=p4vasp.Array-module.html#FLOAT_TYPE,Variable p4vasp.Dictionary.FLOAT_TYPE=p4vasp.Dictionary-module.html#FLOAT_TYPE,Variable p4vasp.FLOAT_TYPE=p4vasp-module.html#FLOAT_TYPE,Variable p4vasp.GraphCanvas.FLOAT_TYPE=p4vasp.GraphCanvas-module.html#FLOAT_TYPE,Variable p4vasp.GraphPM.FLOAT_TYPE=p4vasp.GraphPM-module.html#FLOAT_TYPE,Variable p4vasp.Property.FLOAT_TYPE=p4vasp.Property-module.html#FLOAT_TYPE,Variable p4vasp.Structure.FLOAT_TYPE=p4vasp.Structure-module.html#FLOAT_TYPE,Variable p4vasp.graph.FLOAT_TYPE=p4vasp.graph-module.html#FLOAT_TYPE,Variable p4vasp.repository.FLOAT_TYPE=p4vasp.repository-module.html#FLOAT_TYPE,Variable p4vasp.util.FLOAT_TYPE=p4vasp.util-module.html#FLOAT_TYPE"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-49', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L196"></a><tt class="py-lineno"> 196</tt>  <tt class="py-line">                        <tt id="link-50" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-50', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L197"></a><tt class="py-lineno"> 197</tt>  <tt class="py-line">                        <tt id="link-51" class="py-name"><a title="p4vasp.Array.STRING_TYPE
p4vasp.Dictionary.STRING_TYPE
p4vasp.GraphCanvas.STRING_TYPE
p4vasp.GraphPM.STRING_TYPE
p4vasp.Property.STRING_TYPE
p4vasp.STRING_TYPE
p4vasp.Structure.STRING_TYPE
p4vasp.graph.STRING_TYPE
p4vasp.repository.STRING_TYPE
p4vasp.util.STRING_TYPE" class="py-name" href="#" onclick="return doclink('link-51', 'STRING_TYPE', 'link-48');">STRING_TYPE</a></tt><tt class="py-op">]</tt> </tt>
<a name="L198"></a><tt class="py-lineno"> 198</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"%3d"</tt><tt class="py-op">,</tt> </tt>
<a name="L199"></a><tt class="py-lineno"> 199</tt>  <tt class="py-line">                         <tt class="py-string">"%2s"</tt><tt class="py-op">,</tt> </tt>
<a name="L200"></a><tt class="py-lineno"> 200</tt>  <tt class="py-line">                         <tt class="py-string">"%8.4f"</tt><tt class="py-op">,</tt> </tt>
<a name="L201"></a><tt class="py-lineno"> 201</tt>  <tt class="py-line">                         <tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt> </tt>
<a name="L202"></a><tt class="py-lineno"> 202</tt>  <tt class="py-line">                         <tt class="py-string">"%s"</tt><tt class="py-op">]</tt> </tt>
</div><a name="AtomtypesArray.setAtomtypesArray"></a><div id="AtomtypesArray.setAtomtypesArray-def"><a name="L203"></a><tt class="py-lineno"> 203</tt> <a class="py-toggle" href="#" id="AtomtypesArray.setAtomtypesArray-toggle" onclick="return toggle('AtomtypesArray.setAtomtypesArray');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#setAtomtypesArray">setAtomtypesArray</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">a</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.setAtomtypesArray-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.setAtomtypesArray-expanded"><a name="L204"></a><tt class="py-lineno"> 204</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">a</tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L205"></a><tt class="py-lineno"> 205</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">dimension</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"type"</tt><tt class="py-op">]</tt> </tt>
<a name="L206"></a><tt class="py-lineno"> 206</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">,</tt> </tt>
<a name="L207"></a><tt class="py-lineno"> 207</tt>  <tt class="py-line">                        <tt class="py-string">"element"</tt><tt class="py-op">,</tt> </tt>
<a name="L208"></a><tt class="py-lineno"> 208</tt>  <tt class="py-line">                        <tt class="py-string">"mass"</tt><tt class="py-op">,</tt> </tt>
<a name="L209"></a><tt class="py-lineno"> 209</tt>  <tt class="py-line">                        <tt class="py-string">"valence"</tt><tt class="py-op">,</tt> </tt>
<a name="L210"></a><tt class="py-lineno"> 210</tt>  <tt class="py-line">                        <tt class="py-string">"pseudopotential"</tt><tt class="py-op">]</tt> </tt>
<a name="L211"></a><tt class="py-lineno"> 211</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">type</tt> <tt class="py-op">=</tt><tt class="py-op">[</tt><tt id="link-52" class="py-name"><a title="p4vasp.Array.INT_TYPE
p4vasp.Dictionary.INT_TYPE
p4vasp.GraphCanvas.INT_TYPE
p4vasp.GraphPM.INT_TYPE
p4vasp.INT_TYPE
p4vasp.Property.INT_TYPE
p4vasp.Structure.INT_TYPE
p4vasp.graph.INT_TYPE
p4vasp.repository.INT_TYPE
p4vasp.util.INT_TYPE" class="py-name" href="#" onclick="return doclink('link-52', 'INT_TYPE', 'link-47');">INT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L212"></a><tt class="py-lineno"> 212</tt>  <tt class="py-line">                        <tt id="link-53" class="py-name"><a title="p4vasp.Array.STRING_TYPE
p4vasp.Dictionary.STRING_TYPE
p4vasp.GraphCanvas.STRING_TYPE
p4vasp.GraphPM.STRING_TYPE
p4vasp.Property.STRING_TYPE
p4vasp.STRING_TYPE
p4vasp.Structure.STRING_TYPE
p4vasp.graph.STRING_TYPE
p4vasp.repository.STRING_TYPE
p4vasp.util.STRING_TYPE" class="py-name" href="#" onclick="return doclink('link-53', 'STRING_TYPE', 'link-48');">STRING_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L213"></a><tt class="py-lineno"> 213</tt>  <tt class="py-line">                        <tt id="link-54" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-54', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L214"></a><tt class="py-lineno"> 214</tt>  <tt class="py-line">                        <tt id="link-55" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-55', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt> </tt>
<a name="L215"></a><tt class="py-lineno"> 215</tt>  <tt class="py-line">                        <tt id="link-56" class="py-name"><a title="p4vasp.Array.STRING_TYPE
p4vasp.Dictionary.STRING_TYPE
p4vasp.GraphCanvas.STRING_TYPE
p4vasp.GraphPM.STRING_TYPE
p4vasp.Property.STRING_TYPE
p4vasp.STRING_TYPE
p4vasp.Structure.STRING_TYPE
p4vasp.graph.STRING_TYPE
p4vasp.repository.STRING_TYPE
p4vasp.util.STRING_TYPE" class="py-name" href="#" onclick="return doclink('link-56', 'STRING_TYPE', 'link-48');">STRING_TYPE</a></tt><tt class="py-op">]</tt> </tt>
<a name="L216"></a><tt class="py-lineno"> 216</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"%3d"</tt><tt class="py-op">,</tt> </tt>
<a name="L217"></a><tt class="py-lineno"> 217</tt>  <tt class="py-line">                         <tt class="py-string">"%2s"</tt><tt class="py-op">,</tt> </tt>
<a name="L218"></a><tt class="py-lineno"> 218</tt>  <tt class="py-line">                         <tt class="py-string">"%8.4f"</tt><tt class="py-op">,</tt> </tt>
<a name="L219"></a><tt class="py-lineno"> 219</tt>  <tt class="py-line">                         <tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt> </tt>
<a name="L220"></a><tt class="py-lineno"> 220</tt>  <tt class="py-line">                         <tt class="py-string">"%s"</tt><tt class="py-op">]</tt> </tt>
<a name="L221"></a><tt class="py-lineno"> 221</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L222"></a><tt class="py-lineno"> 222</tt>  <tt class="py-line"><tt class="py-comment">#      print a</tt> </tt>
<a name="L223"></a><tt class="py-lineno"> 223</tt>  <tt class="py-line"><tt class="py-comment">#      print a.dimension</tt> </tt>
<a name="L224"></a><tt class="py-lineno"> 224</tt>  <tt class="py-line"><tt class="py-comment">#      print a.field</tt> </tt>
<a name="L225"></a><tt class="py-lineno"> 225</tt>  <tt class="py-line"><tt class="py-comment">#      print a.type</tt> </tt>
<a name="L226"></a><tt class="py-lineno"> 226</tt>  <tt class="py-line"><tt class="py-comment">#      print a.format</tt> </tt>
<a name="L227"></a><tt class="py-lineno"> 227</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">dimension</tt><tt class="py-op">=</tt><tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">dimension</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L228"></a><tt class="py-lineno"> 228</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">=</tt><tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L229"></a><tt class="py-lineno"> 229</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">type</tt><tt class="py-op">=</tt><tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">type</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L230"></a><tt class="py-lineno"> 230</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">format</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L231"></a><tt class="py-lineno"> 231</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-57" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-57', 'data', 'link-40');">data</a></tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L232"></a><tt class="py-lineno"> 232</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-58" class="py-name" targets="Variable p4vasp.paint3d.OpenGLPaint3D.i=p4vasp.paint3d.OpenGLPaint3D-module.html#i"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-58', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-59" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-59', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L233"></a><tt class="py-lineno"> 233</tt>  <tt class="py-line"><tt class="py-comment">#        print i,a[i],a[i].getRecord()</tt> </tt>
<a name="L234"></a><tt class="py-lineno"> 234</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-60" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-60', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt id="link-61" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-61', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L235"></a><tt class="py-lineno"> 235</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-62" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-62', 'data', 'link-40');">data</a></tt><tt class="py-op">.</tt><tt id="link-63" class="py-name" targets="Method p4vasp.Structure.AtomInfo.append()=p4vasp.Structure.AtomInfo-class.html#append,Method p4vasp.Structure.Structure.append()=p4vasp.Structure.Structure-class.html#append,Method p4vasp.cStructure.AtomInfo.append()=p4vasp.cStructure.AtomInfo-class.html#append,Method p4vasp.cStructure.Structure.append()=p4vasp.cStructure.Structure-class.html#append,Method p4vasp.graph.Graph.append()=p4vasp.graph.Graph-class.html#append,Method p4vasp.graph.World.append()=p4vasp.graph.World-class.html#append,Method p4vasp.repository.Repository.append()=p4vasp.repository.Repository-class.html#append"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-63', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-64" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-64', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-65" class="py-name" targets="Method p4vasp.Array.Array.getRecord()=p4vasp.Array.Array-class.html#getRecord,Method p4vasp.Array.ArrayRecord.getRecord()=p4vasp.Array.ArrayRecord-class.html#getRecord,Method p4vasp.Structure.AtomInfo.getRecord()=p4vasp.Structure.AtomInfo-class.html#getRecord,Method p4vasp.Structure.AtomtypesArray.getRecord()=p4vasp.Structure.AtomtypesArray-class.html#getRecord,Method p4vasp.Structure.Structure.getRecord()=p4vasp.Structure.Structure-class.html#getRecord,Method p4vasp.cStructure.AtomInfo.getRecord()=p4vasp.cStructure.AtomInfo-class.html#getRecord,Method p4vasp.cStructure.Structure.getRecord()=p4vasp.cStructure.Structure-class.html#getRecord"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-65', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L236"></a><tt class="py-lineno"> 236</tt>  <tt class="py-line">                <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L237"></a><tt class="py-lineno"> 237</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-66" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-66', 'data', 'link-40');">data</a></tt><tt class="py-op">.</tt><tt id="link-67" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-67', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-68" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-68', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L238"></a><tt class="py-lineno"> 238</tt>  <tt class="py-line"><tt class="py-comment">#      self.data=map(lambda x:x[:],a.data)</tt> </tt>
<a name="L239"></a><tt class="py-lineno"> 239</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.setAtomtypesFormats"></a><div id="AtomtypesArray.setAtomtypesFormats-def"><a name="L240"></a><tt class="py-lineno"> 240</tt> <a class="py-toggle" href="#" id="AtomtypesArray.setAtomtypesFormats-toggle" onclick="return toggle('AtomtypesArray.setAtomtypesFormats');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#setAtomtypesFormats">setAtomtypesFormats</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.setAtomtypesFormats-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.setAtomtypesFormats-expanded"><a name="L241"></a><tt class="py-lineno"> 241</tt>  <tt class="py-line">        <tt class="py-docstring">"Set default formats for usual fields."</tt> </tt>
<a name="L242"></a><tt class="py-lineno"> 242</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt> </tt>
<a name="L243"></a><tt class="py-lineno"> 243</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-69" class="py-name" targets="Method p4vasp.Array.Array.setFormatForField()=p4vasp.Array.Array-class.html#setFormatForField"><a title="p4vasp.Array.Array.setFormatForField" class="py-name" href="#" onclick="return doclink('link-69', 'setFormatForField', 'link-69');">setFormatForField</a></tt><tt class="py-op">(</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">,</tt>   <tt class="py-string">"%3d"</tt><tt class="py-op">)</tt> </tt>
<a name="L244"></a><tt class="py-lineno"> 244</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-70" class="py-name"><a title="p4vasp.Array.Array.setFormatForField" class="py-name" href="#" onclick="return doclink('link-70', 'setFormatForField', 'link-69');">setFormatForField</a></tt><tt class="py-op">(</tt><tt class="py-string">"element"</tt><tt class="py-op">,</tt>        <tt class="py-string">"%2s"</tt><tt class="py-op">)</tt> </tt>
<a name="L245"></a><tt class="py-lineno"> 245</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-71" class="py-name"><a title="p4vasp.Array.Array.setFormatForField" class="py-name" href="#" onclick="return doclink('link-71', 'setFormatForField', 'link-69');">setFormatForField</a></tt><tt class="py-op">(</tt><tt class="py-string">"mass"</tt><tt class="py-op">,</tt>           <tt class="py-string">"%8.4f"</tt><tt class="py-op">)</tt> </tt>
<a name="L246"></a><tt class="py-lineno"> 246</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-72" class="py-name"><a title="p4vasp.Array.Array.setFormatForField" class="py-name" href="#" onclick="return doclink('link-72', 'setFormatForField', 'link-69');">setFormatForField</a></tt><tt class="py-op">(</tt><tt class="py-string">"valence"</tt><tt class="py-op">,</tt>        <tt class="py-string">"%6.4f"</tt><tt class="py-op">)</tt> </tt>
<a name="L247"></a><tt class="py-lineno"> 247</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-73" class="py-name"><a title="p4vasp.Array.Array.setFormatForField" class="py-name" href="#" onclick="return doclink('link-73', 'setFormatForField', 'link-69');">setFormatForField</a></tt><tt class="py-op">(</tt><tt class="py-string">"pseudopotential"</tt><tt class="py-op">,</tt><tt class="py-string">"%s"</tt><tt class="py-op">)</tt> </tt>
</div><a name="L248"></a><tt class="py-lineno"> 248</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.getRecord"></a><div id="AtomtypesArray.getRecord-def"><a name="L249"></a><tt class="py-lineno"> 249</tt> <a class="py-toggle" href="#" id="AtomtypesArray.getRecord-toggle" onclick="return toggle('AtomtypesArray.getRecord');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#getRecord">getRecord</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.getRecord-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.getRecord-expanded"><a name="L250"></a><tt class="py-lineno"> 250</tt>  <tt class="py-line">        <tt class="py-docstring">"Get record as *AtomtypesRecord*"</tt> </tt>
<a name="L251"></a><tt class="py-lineno"> 251</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt id="link-74" class="py-name"><a title="p4vasp.Structure.AtomtypesRecord
p4vasp.cStructure.AtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-74', 'AtomtypesRecord', 'link-9');">AtomtypesRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-75" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-75', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L252"></a><tt class="py-lineno"> 252</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.getRecordForElement"></a><div id="AtomtypesArray.getRecordForElement-def"><a name="L253"></a><tt class="py-lineno"> 253</tt> <a class="py-toggle" href="#" id="AtomtypesArray.getRecordForElement-toggle" onclick="return toggle('AtomtypesArray.getRecordForElement');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#getRecordForElement">getRecordForElement</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.getRecordForElement-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.getRecordForElement-expanded"><a name="L254"></a><tt class="py-lineno"> 254</tt>  <tt class="py-line">        <tt class="py-docstring">"Get record with *element* = *x* ."</tt> </tt>
<a name="L255"></a><tt class="py-lineno"> 255</tt>  <tt class="py-line">        <tt class="py-name">x</tt><tt class="py-op">=</tt><tt class="py-name">strip</tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt> </tt>
<a name="L256"></a><tt class="py-lineno"> 256</tt>  <tt class="py-line">        <tt class="py-name">j</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-76" class="py-name"><a title="p4vasp.Array.Array.fieldIndex" class="py-name" href="#" onclick="return doclink('link-76', 'fieldIndex', 'link-15');">fieldIndex</a></tt><tt class="py-op">(</tt><tt class="py-string">"element"</tt><tt class="py-op">)</tt> </tt>
<a name="L257"></a><tt class="py-lineno"> 257</tt>  <tt class="py-line">        <tt class="py-name">d</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-77" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-77', 'data', 'link-40');">data</a></tt> </tt>
<a name="L258"></a><tt class="py-lineno"> 258</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-78" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-78', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-79" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-79', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L259"></a><tt class="py-lineno"> 259</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">strip</tt><tt class="py-op">(</tt><tt class="py-name">d</tt><tt class="py-op">[</tt><tt id="link-80" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-80', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-name">x</tt><tt class="py-op">:</tt> </tt>
<a name="L260"></a><tt class="py-lineno"> 260</tt>  <tt class="py-line">                <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-81" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-81', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-82" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-82', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L261"></a><tt class="py-lineno"> 261</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="L262"></a><tt class="py-lineno"> 262</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.getRecordForElementSafe"></a><div id="AtomtypesArray.getRecordForElementSafe-def"><a name="L263"></a><tt class="py-lineno"> 263</tt> <a class="py-toggle" href="#" id="AtomtypesArray.getRecordForElementSafe-toggle" onclick="return toggle('AtomtypesArray.getRecordForElementSafe');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#getRecordForElementSafe">getRecordForElementSafe</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-param">m</tt><tt class="py-op">=</tt><tt class="py-op">-</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.getRecordForElementSafe-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.getRecordForElementSafe-expanded"><a name="L264"></a><tt class="py-lineno"> 264</tt>  <tt class="py-line">        <tt class="py-docstring">"Get record with *element* = *x* ."</tt> </tt>
<a name="L265"></a><tt class="py-lineno"> 265</tt>  <tt class="py-line">        <tt class="py-name">r</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-83" class="py-name" targets="Method p4vasp.Structure.AtomInfo.getRecordForElement()=p4vasp.Structure.AtomInfo-class.html#getRecordForElement,Method p4vasp.Structure.AtomtypesArray.getRecordForElement()=p4vasp.Structure.AtomtypesArray-class.html#getRecordForElement"><a title="p4vasp.Structure.AtomInfo.getRecordForElement
p4vasp.Structure.AtomtypesArray.getRecordForElement" class="py-name" href="#" onclick="return doclink('link-83', 'getRecordForElement', 'link-83');">getRecordForElement</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt> </tt>
<a name="L266"></a><tt class="py-lineno"> 266</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">r</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> <tt class="py-keyword">return</tt> <tt class="py-name">r</tt> </tt>
<a name="L267"></a><tt class="py-lineno"> 267</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-84" class="py-name" targets="Variable p4vasp.cmatrix.Matrix.m=p4vasp.cmatrix.Matrix-class.html#m"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-84', 'm', 'link-84');">m</a></tt><tt class="py-op">==</tt><tt class="py-op">-</tt><tt class="py-number">1</tt> <tt class="py-op">:</tt> <tt id="link-85" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-85', 'm', 'link-84');">m</a></tt><tt class="py-op">=</tt><tt id="link-86" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-86', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
<a name="L268"></a><tt class="py-lineno"> 268</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-87" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-87', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">&lt;</tt><tt id="link-88" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-88', 'm', 'link-84');">m</a></tt> <tt class="py-op">:</tt> <tt id="link-89" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-89', 'm', 'link-84');">m</a></tt><tt class="py-op">=</tt><tt id="link-90" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-90', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
<a name="L269"></a><tt class="py-lineno"> 269</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-91" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-91', 'm', 'link-84');">m</a></tt><tt class="py-op">&lt;=</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-92" class="py-name"><a title="p4vasp.Structure.AtomtypesArray.default_record" class="py-name" href="#" onclick="return doclink('link-92', 'default_record', 'link-36');">default_record</a></tt> </tt>
<a name="L270"></a><tt class="py-lineno"> 270</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-93" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-93', 'i', 'link-58');">i</a></tt><tt class="py-op">%</tt><tt id="link-94" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-94', 'm', 'link-84');">m</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L271"></a><tt class="py-lineno"> 271</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.__str__"></a><div id="AtomtypesArray.__str__-def"><a name="L272"></a><tt class="py-lineno"> 272</tt> <a class="py-toggle" href="#" id="AtomtypesArray.__str__-toggle" onclick="return toggle('AtomtypesArray.__str__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#__str__">__str__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.__str__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.__str__-expanded"><a name="L273"></a><tt class="py-lineno"> 273</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-string">"Atomtypes"</tt><tt class="py-op">+</tt><tt id="link-95" class="py-name"><a title="p4vasp.Array
p4vasp.Array.Array" class="py-name" href="#" onclick="return doclink('link-95', 'Array', 'link-8');">Array</a></tt><tt class="py-op">.</tt><tt id="link-96" class="py-name" targets="Method p4vasp.Array.Array.__str__()=p4vasp.Array.Array-class.html#__str__,Method p4vasp.Array.ArrayRecord.__str__()=p4vasp.Array.ArrayRecord-class.html#__str__,Method p4vasp.Array.VArray.__str__()=p4vasp.Array.VArray-class.html#__str__,Method p4vasp.Dictionary.Dictionary.__str__()=p4vasp.Dictionary.Dictionary-class.html#__str__,Method p4vasp.Dictionary.StructuredDictionary.__str__()=p4vasp.Dictionary.StructuredDictionary-class.html#__str__,Method p4vasp.FArray.FArray1D.__str__()=p4vasp.FArray.FArray1D-class.html#__str__,Method p4vasp.FArray.FArray2D.__str__()=p4vasp.FArray.FArray2D-class.html#__str__,Method p4vasp.ODPdom.CharacterData.__str__()=p4vasp.ODPdom.CharacterData-class.html#__str__,Method p4vasp.Selection.Selection.__str__()=p4vasp.Selection.Selection-class.html#__str__,Method p4vasp.Structure.AtomtypesArray.__str__()=p4vasp.Structure.AtomtypesArray-class.html#__str__,Method p4vasp.applet.AppletTree.AppletNode.__str__()=p4vasp.applet.AppletTree.AppletNode-class.html#__str__,Method p4vasp.applet.AppletTree.AppletTree.__str__()=p4vasp.applet.AppletTree.AppletTree-class.html#__str__,Method p4vasp.applet.AppletTree_old.AppletNode.__str__()=p4vasp.applet.AppletTree_old.AppletNode-class.html#__str__,Method p4vasp.applet.AppletTree_old.AppletTree.__str__()=p4vasp.applet.AppletTree_old.AppletTree-class.html#__str__,Method p4vasp.cStructure.AtomtypesRecord.__str__()=p4vasp.cStructure.AtomtypesRecord-class.html#__str__,Method p4vasp.cmatrix.Matrix.__str__()=p4vasp.cmatrix.Matrix-class.html#__str__,Method p4vasp.cmatrix.Vector.__str__()=p4vasp.cmatrix.Vector-class.html#__str__,Method p4vasp.matrix.Matrix.__str__()=p4vasp.matrix.Matrix-class.html#__str__,Method p4vasp.matrix.Vector.__str__()=p4vasp.matrix.Vector-class.html#__str__,Method p4vasp.paint3d.data.AmbientLight.__str__()=p4vasp.paint3d.data.AmbientLight-class.html#__str__,Method p4vasp.paint3d.data.Arrow.__str__()=p4vasp.paint3d.data.Arrow-class.html#__str__,Method p4vasp.paint3d.data.Background.__str__()=p4vasp.paint3d.data.Background-class.html#__str__,Method p4vasp.paint3d.data.ColorMaterial.__str__()=p4vasp.paint3d.data.ColorMaterial-class.html#__str__,Method p4vasp.paint3d.data.Cone.__str__()=p4vasp.paint3d.data.Cone-class.html#__str__,Method p4vasp.paint3d.data.Cylinder.__str__()=p4vasp.paint3d.data.Cylinder-class.html#__str__,Method p4vasp.paint3d.data.Frame.__str__()=p4vasp.paint3d.data.Frame-class.html#__str__,Method p4vasp.paint3d.data.Line.__str__()=p4vasp.paint3d.data.Line-class.html#__str__,Method p4vasp.paint3d.data.Mesh.__str__()=p4vasp.paint3d.data.Mesh-class.html#__str__,Method p4vasp.paint3d.data.OrthographicCamera.__str__()=p4vasp.paint3d.data.OrthographicCamera-class.html#__str__,Method p4vasp.paint3d.data.PerspectiveCamera.__str__()=p4vasp.paint3d.data.PerspectiveCamera-class.html#__str__,Method p4vasp.paint3d.data.PointLight.__str__()=p4vasp.paint3d.data.PointLight-class.html#__str__,Method p4vasp.paint3d.data.Sphere.__str__()=p4vasp.paint3d.data.Sphere-class.html#__str__,Method p4vasp.util.ParseException.__str__()=p4vasp.util.ParseException-class.html#__str__,Method p4vasp.util.UnknownType.__str__()=p4vasp.util.UnknownType-class.html#__str__,Method p4vasp.util.XMLParseException.__str__()=p4vasp.util.XMLParseException-class.html#__str__"><a title="p4vasp.Array.Array.__str__
p4vasp.Array.ArrayRecord.__str__
p4vasp.Array.VArray.__str__
p4vasp.Dictionary.Dictionary.__str__
p4vasp.Dictionary.StructuredDictionary.__str__
p4vasp.FArray.FArray1D.__str__
p4vasp.FArray.FArray2D.__str__
p4vasp.ODPdom.CharacterData.__str__
p4vasp.Selection.Selection.__str__
p4vasp.Structure.AtomtypesArray.__str__
p4vasp.applet.AppletTree.AppletNode.__str__
p4vasp.applet.AppletTree.AppletTree.__str__
p4vasp.applet.AppletTree_old.AppletNode.__str__
p4vasp.applet.AppletTree_old.AppletTree.__str__
p4vasp.cStructure.AtomtypesRecord.__str__
p4vasp.cmatrix.Matrix.__str__
p4vasp.cmatrix.Vector.__str__
p4vasp.matrix.Matrix.__str__
p4vasp.matrix.Vector.__str__
p4vasp.paint3d.data.AmbientLight.__str__
p4vasp.paint3d.data.Arrow.__str__
p4vasp.paint3d.data.Background.__str__
p4vasp.paint3d.data.ColorMaterial.__str__
p4vasp.paint3d.data.Cone.__str__
p4vasp.paint3d.data.Cylinder.__str__
p4vasp.paint3d.data.Frame.__str__
p4vasp.paint3d.data.Line.__str__
p4vasp.paint3d.data.Mesh.__str__
p4vasp.paint3d.data.OrthographicCamera.__str__
p4vasp.paint3d.data.PerspectiveCamera.__str__
p4vasp.paint3d.data.PointLight.__str__
p4vasp.paint3d.data.Sphere.__str__
p4vasp.util.ParseException.__str__
p4vasp.util.UnknownType.__str__
p4vasp.util.XMLParseException.__str__" class="py-name" href="#" onclick="return doclink('link-96', '__str__', 'link-96');">__str__</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
</div><a name="L274"></a><tt class="py-lineno"> 274</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.allocate"></a><div id="AtomtypesArray.allocate-def"><a name="L275"></a><tt class="py-lineno"> 275</tt> <a class="py-toggle" href="#" id="AtomtypesArray.allocate-toggle" onclick="return toggle('AtomtypesArray.allocate');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#allocate">allocate</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.allocate-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.allocate-expanded"><a name="L276"></a><tt class="py-lineno"> 276</tt>  <tt class="py-line">        <tt class="py-docstring">"""Allocate space for *i* number of fields. This erases all data."""</tt> </tt>
<a name="L277"></a><tt class="py-lineno"> 277</tt>  <tt class="py-line">        <tt class="py-name">r</tt><tt class="py-op">=</tt><tt id="link-97" class="py-name"><a title="p4vasp.Structure.AtomtypesRecord
p4vasp.cStructure.AtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-97', 'AtomtypesRecord', 'link-9');">AtomtypesRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
<a name="L278"></a><tt class="py-lineno"> 278</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-98" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-98', 'data', 'link-40');">data</a></tt><tt class="py-op">=</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-op">[</tt><tt class="py-name">r</tt><tt class="py-op">.</tt><tt id="link-99" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-99', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt id="link-100" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-100', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L279"></a><tt class="py-lineno"> 279</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.setFieldContent"></a><div id="AtomtypesArray.setFieldContent-def"><a name="L280"></a><tt class="py-lineno"> 280</tt> <a class="py-toggle" href="#" id="AtomtypesArray.setFieldContent-toggle" onclick="return toggle('AtomtypesArray.setFieldContent');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#setFieldContent">setFieldContent</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">field</tt><tt class="py-op">,</tt><tt class="py-param">l</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.setFieldContent-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.setFieldContent-expanded"><a name="L281"></a><tt class="py-lineno"> 281</tt>  <tt class="py-line">        <tt class="py-docstring">"""Set content of one *field* (specified by field name or index),</tt> </tt>
<a name="L282"></a><tt class="py-lineno"> 282</tt>  <tt class="py-line"><tt class="py-docstring">    *l* is the list of values. When the *len(l)* != *len(self)* ,</tt> </tt>
<a name="L283"></a><tt class="py-lineno"> 283</tt>  <tt class="py-line"><tt class="py-docstring">    then min(len(l),len(self)) values are set.</tt> </tt>
<a name="L284"></a><tt class="py-lineno"> 284</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L285"></a><tt class="py-lineno"> 285</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">field</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt id="link-101" class="py-name" targets="Variable p4vasp.GraphCanvas.StringTypes=p4vasp.GraphCanvas-module.html#StringTypes,Variable p4vasp.GraphPM.StringTypes=p4vasp.GraphPM-module.html#StringTypes,Variable p4vasp.Structure.StringTypes=p4vasp.Structure-module.html#StringTypes,Variable p4vasp.cmatrix.StringTypes=p4vasp.cmatrix-module.html#StringTypes,Variable p4vasp.matrix.StringTypes=p4vasp.matrix-module.html#StringTypes,Variable p4vasp.paint3d.ColladaPaint3D.StringTypes=p4vasp.paint3d.ColladaPaint3D-module.html#StringTypes,Variable p4vasp.paint3d.MeshTools.StringTypes=p4vasp.paint3d.MeshTools-module.html#StringTypes,Variable p4vasp.paint3d.OpenGLPaint3D.StringTypes=p4vasp.paint3d.OpenGLPaint3D-module.html#StringTypes"><a title="p4vasp.GraphCanvas.StringTypes
p4vasp.GraphPM.StringTypes
p4vasp.Structure.StringTypes
p4vasp.cmatrix.StringTypes
p4vasp.matrix.StringTypes
p4vasp.paint3d.ColladaPaint3D.StringTypes
p4vasp.paint3d.MeshTools.StringTypes
p4vasp.paint3d.OpenGLPaint3D.StringTypes" class="py-name" href="#" onclick="return doclink('link-101', 'StringTypes', 'link-101');">StringTypes</a></tt><tt class="py-op">:</tt> </tt>
<a name="L286"></a><tt class="py-lineno"> 286</tt>  <tt class="py-line">            <tt class="py-name">field</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-102" class="py-name"><a title="p4vasp.Array.Array.fieldIndex" class="py-name" href="#" onclick="return doclink('link-102', 'fieldIndex', 'link-15');">fieldIndex</a></tt><tt class="py-op">(</tt><tt class="py-name">field</tt><tt class="py-op">)</tt> </tt>
<a name="L287"></a><tt class="py-lineno"> 287</tt>  <tt class="py-line"> </tt>
<a name="L288"></a><tt class="py-lineno"> 288</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-103" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-103', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">min</tt><tt class="py-op">(</tt><tt id="link-104" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-104', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-105" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-105', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L289"></a><tt class="py-lineno"> 289</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-106" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-106', 'data', 'link-40');">data</a></tt><tt class="py-op">[</tt><tt id="link-107" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-107', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">field</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">l</tt><tt class="py-op">[</tt><tt id="link-108" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-108', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L290"></a><tt class="py-lineno"> 290</tt>  <tt class="py-line"> </tt>
<a name="L291"></a><tt class="py-lineno"> 291</tt>  <tt class="py-line"> </tt>
<a name="AtomtypesArray.fillAttributesWithTable"></a><div id="AtomtypesArray.fillAttributesWithTable-def"><a name="L292"></a><tt class="py-lineno"> 292</tt> <a class="py-toggle" href="#" id="AtomtypesArray.fillAttributesWithTable-toggle" onclick="return toggle('AtomtypesArray.fillAttributesWithTable');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomtypesArray-class.html#fillAttributesWithTable">fillAttributesWithTable</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">table</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomtypesArray.fillAttributesWithTable-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomtypesArray.fillAttributesWithTable-expanded"><a name="L293"></a><tt class="py-lineno"> 293</tt>  <tt class="py-line">        <tt class="py-docstring">"""</tt> </tt>
<a name="L294"></a><tt class="py-lineno"> 294</tt>  <tt class="py-line"><tt class="py-docstring">    Update following attributes:</tt> </tt>
<a name="L295"></a><tt class="py-lineno"> 295</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L296"></a><tt class="py-lineno"> 296</tt>  <tt class="py-line"><tt class="py-docstring">      * mass</tt> </tt>
<a name="L297"></a><tt class="py-lineno"> 297</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L298"></a><tt class="py-lineno"> 298</tt>  <tt class="py-line"><tt class="py-docstring">      * radius</tt> </tt>
<a name="L299"></a><tt class="py-lineno"> 299</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L300"></a><tt class="py-lineno"> 300</tt>  <tt class="py-line"><tt class="py-docstring">      * covalent</tt> </tt>
<a name="L301"></a><tt class="py-lineno"> 301</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L302"></a><tt class="py-lineno"> 302</tt>  <tt class="py-line"><tt class="py-docstring">      * red</tt> </tt>
<a name="L303"></a><tt class="py-lineno"> 303</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L304"></a><tt class="py-lineno"> 304</tt>  <tt class="py-line"><tt class="py-docstring">      * green</tt> </tt>
<a name="L305"></a><tt class="py-lineno"> 305</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L306"></a><tt class="py-lineno"> 306</tt>  <tt class="py-line"><tt class="py-docstring">      * blue</tt> </tt>
<a name="L307"></a><tt class="py-lineno"> 307</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L308"></a><tt class="py-lineno"> 308</tt>  <tt class="py-line"><tt class="py-docstring">    Table must be an AtomInfo or AtomtypesArray and it must contain</tt> </tt>
<a name="L309"></a><tt class="py-lineno"> 309</tt>  <tt class="py-line"><tt class="py-docstring">    all those attributes.</tt> </tt>
<a name="L310"></a><tt class="py-lineno"> 310</tt>  <tt class="py-line"><tt class="py-docstring">    If an element is not present in *self*, it is added from *table*.</tt> </tt>
<a name="L311"></a><tt class="py-lineno"> 311</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L312"></a><tt class="py-lineno"> 312</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"mass"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L313"></a><tt class="py-lineno"> 313</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-109" class="py-name" targets="Method p4vasp.Array.Array.addField()=p4vasp.Array.Array-class.html#addField"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-109', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"mass"</tt><tt class="py-op">,</tt>    <tt id="link-110" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-110', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%8.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L314"></a><tt class="py-lineno"> 314</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"radius"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L315"></a><tt class="py-lineno"> 315</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-111" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-111', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"radius"</tt><tt class="py-op">,</tt>  <tt id="link-112" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-112', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L316"></a><tt class="py-lineno"> 316</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"covalent"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L317"></a><tt class="py-lineno"> 317</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-113" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-113', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"covalent"</tt><tt class="py-op">,</tt><tt id="link-114" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-114', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L318"></a><tt class="py-lineno"> 318</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"red"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L319"></a><tt class="py-lineno"> 319</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-115" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-115', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"red"</tt><tt class="py-op">,</tt>     <tt id="link-116" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-116', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L320"></a><tt class="py-lineno"> 320</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"green"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L321"></a><tt class="py-lineno"> 321</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-117" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-117', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"green"</tt><tt class="py-op">,</tt>   <tt id="link-118" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-118', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L322"></a><tt class="py-lineno"> 322</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"blue"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L323"></a><tt class="py-lineno"> 323</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-119" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-119', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"blue"</tt><tt class="py-op">,</tt>    <tt id="link-120" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-120', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L324"></a><tt class="py-lineno"> 324</tt>  <tt class="py-line"> </tt>
<a name="L325"></a><tt class="py-lineno"> 325</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-121" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-121', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-122" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-122', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L326"></a><tt class="py-lineno"> 326</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-123" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-123', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-124" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-124', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L327"></a><tt class="py-lineno"> 327</tt>  <tt class="py-line">            <tt class="py-name">dt</tt><tt class="py-op">=</tt><tt class="py-name">table</tt><tt class="py-op">.</tt><tt id="link-125" class="py-name" targets="Method p4vasp.Structure.AtomInfo.getRecordForElementSafe()=p4vasp.Structure.AtomInfo-class.html#getRecordForElementSafe,Method p4vasp.Structure.AtomtypesArray.getRecordForElementSafe()=p4vasp.Structure.AtomtypesArray-class.html#getRecordForElementSafe"><a title="p4vasp.Structure.AtomInfo.getRecordForElementSafe
p4vasp.Structure.AtomtypesArray.getRecordForElementSafe" class="py-name" href="#" onclick="return doclink('link-125', 'getRecordForElementSafe', 'link-125');">getRecordForElementSafe</a></tt><tt class="py-op">(</tt><tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-126" class="py-name" targets="Variable p4vasp.cStructure.AtomInfo.element=p4vasp.cStructure.AtomInfo-class.html#element"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-126', 'element', 'link-126');">element</a></tt><tt class="py-op">,</tt><tt id="link-127" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-127', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L328"></a><tt class="py-lineno"> 328</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-128" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.mass" class="py-name" href="#" onclick="return doclink('link-128', 'mass', 'link-30');">mass</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-129" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.mass" class="py-name" href="#" onclick="return doclink('link-129', 'mass', 'link-30');">mass</a></tt> </tt>
<a name="L329"></a><tt class="py-lineno"> 329</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-130" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.radius" class="py-name" href="#" onclick="return doclink('link-130', 'radius', 'link-31');">radius</a></tt>   <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-131" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.radius" class="py-name" href="#" onclick="return doclink('link-131', 'radius', 'link-31');">radius</a></tt> </tt>
<a name="L330"></a><tt class="py-lineno"> 330</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-132" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.covalent" class="py-name" href="#" onclick="return doclink('link-132', 'covalent', 'link-32');">covalent</a></tt> <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-133" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.covalent" class="py-name" href="#" onclick="return doclink('link-133', 'covalent', 'link-32');">covalent</a></tt> </tt>
<a name="L331"></a><tt class="py-lineno"> 331</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-134" class="py-name"><a title="p4vasp.GraphCanvas.red
p4vasp.GraphPM.red
p4vasp.Structure.DefaultAtomtypesRecord.red
p4vasp.graph.red" class="py-name" href="#" onclick="return doclink('link-134', 'red', 'link-33');">red</a></tt>      <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-135" class="py-name"><a title="p4vasp.GraphCanvas.red
p4vasp.GraphPM.red
p4vasp.Structure.DefaultAtomtypesRecord.red
p4vasp.graph.red" class="py-name" href="#" onclick="return doclink('link-135', 'red', 'link-33');">red</a></tt> </tt>
<a name="L332"></a><tt class="py-lineno"> 332</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-136" class="py-name"><a title="p4vasp.GraphCanvas.green
p4vasp.GraphPM.green
p4vasp.Structure.DefaultAtomtypesRecord.green
p4vasp.graph.green" class="py-name" href="#" onclick="return doclink('link-136', 'green', 'link-34');">green</a></tt>    <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-137" class="py-name"><a title="p4vasp.GraphCanvas.green
p4vasp.GraphPM.green
p4vasp.Structure.DefaultAtomtypesRecord.green
p4vasp.graph.green" class="py-name" href="#" onclick="return doclink('link-137', 'green', 'link-34');">green</a></tt> </tt>
<a name="L333"></a><tt class="py-lineno"> 333</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-138" class="py-name"><a title="p4vasp.GraphCanvas.blue
p4vasp.GraphPM.blue
p4vasp.Structure.DefaultAtomtypesRecord.blue
p4vasp.graph.blue" class="py-name" href="#" onclick="return doclink('link-138', 'blue', 'link-35');">blue</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-139" class="py-name"><a title="p4vasp.GraphCanvas.blue
p4vasp.GraphPM.blue
p4vasp.Structure.DefaultAtomtypesRecord.blue
p4vasp.graph.blue" class="py-name" href="#" onclick="return doclink('link-139', 'blue', 'link-35');">blue</a></tt> </tt>
</div></div><a name="L334"></a><tt class="py-lineno"> 334</tt>  <tt class="py-line"> </tt>
<a name="L335"></a><tt class="py-lineno"> 335</tt>  <tt class="py-line"> </tt>
<a name="L336"></a><tt class="py-lineno"> 336</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo"></a><div id="AtomInfo-def"><a name="L337"></a><tt class="py-lineno"> 337</tt> <a class="py-toggle" href="#" id="AtomInfo-toggle" onclick="return toggle('AtomInfo');">-</a><tt class="py-line"><tt class="py-keyword">class</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html">AtomInfo</a><tt class="py-op">(</tt><tt class="py-base-class">ToXMLHelper</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo-collapsed" style="display:none;" pad="++++" indent="++++"></div><div id="AtomInfo-expanded"><a name="L338"></a><tt class="py-lineno"> 338</tt>  <tt class="py-line">    <tt class="py-docstring">"""This object contains informations about atoms.</tt> </tt>
<a name="L339"></a><tt class="py-lineno"> 339</tt>  <tt class="py-line"><tt class="py-docstring">  As most (presently all) irredundant information is contained in *self.atomtypes*</tt> </tt>
<a name="L340"></a><tt class="py-lineno"> 340</tt>  <tt class="py-line"><tt class="py-docstring">  *AtomtypesArray* , most of the methodes are just wrappers to this array.</tt> </tt>
<a name="L341"></a><tt class="py-lineno"> 341</tt>  <tt class="py-line"><tt class="py-docstring">  Also the (read only) attributes *types* , *atomspertype* and *Natoms* are calculated from</tt> </tt>
<a name="L342"></a><tt class="py-lineno"> 342</tt>  <tt class="py-line"><tt class="py-docstring">  the *atomtypes* array.</tt> </tt>
<a name="L343"></a><tt class="py-lineno"> 343</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L344"></a><tt class="py-lineno"> 344</tt>  <tt class="py-line"><tt class="py-docstring">  The *types* attribute is the number of atom types ( *len(self.atomtypes)* ),</tt> </tt>
<a name="L345"></a><tt class="py-lineno"> 345</tt>  <tt class="py-line"><tt class="py-docstring">  *atomspertype* is the number of atoms per type ( *atomspertype* fields of *self.atomtypes* )</tt> </tt>
<a name="L346"></a><tt class="py-lineno"> 346</tt>  <tt class="py-line"><tt class="py-docstring">  and *Natoms* is the total number of atoms (sum of *atomspertype* ).</tt> </tt>
<a name="L347"></a><tt class="py-lineno"> 347</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="AtomInfo.__init__"></a><div id="AtomInfo.__init__-def"><a name="L348"></a><tt class="py-lineno"> 348</tt> <a class="py-toggle" href="#" id="AtomInfo.__init__-toggle" onclick="return toggle('AtomInfo.__init__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__init__">__init__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">init</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__init__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__init__-expanded"><a name="L349"></a><tt class="py-lineno"> 349</tt>  <tt class="py-line">        <tt class="py-docstring">"""Create the *AtomInfo*</tt> </tt>
<a name="L350"></a><tt class="py-lineno"> 350</tt>  <tt class="py-line"><tt class="py-docstring">        Yhe init parameter can be:</tt> </tt>
<a name="L351"></a><tt class="py-lineno"> 351</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L352"></a><tt class="py-lineno"> 352</tt>  <tt class="py-line"><tt class="py-docstring">          * *None* - creates an empty *AtomInfo* (default)</tt> </tt>
<a name="L353"></a><tt class="py-lineno"> 353</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L354"></a><tt class="py-lineno"> 354</tt>  <tt class="py-line"><tt class="py-docstring">          * integer number - allocates space for *init* records</tt> </tt>
<a name="L355"></a><tt class="py-lineno"> 355</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L356"></a><tt class="py-lineno"> 356</tt>  <tt class="py-line"><tt class="py-docstring">          * string - reads *AtomInfo* from file given by path *init* (xml format)</tt> </tt>
<a name="L357"></a><tt class="py-lineno"> 357</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L358"></a><tt class="py-lineno"> 358</tt>  <tt class="py-line"><tt class="py-docstring">          * xml element - creates *AtomInfo* from xml element node.</tt> </tt>
<a name="L359"></a><tt class="py-lineno"> 359</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L360"></a><tt class="py-lineno"> 360</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">=</tt><tt id="link-140" class="py-name"><a title="p4vasp.Structure.AtomtypesArray" class="py-name" href="#" onclick="return doclink('link-140', 'AtomtypesArray', 'link-44');">AtomtypesArray</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L361"></a><tt class="py-lineno"> 361</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-141" class="py-name" targets="Method p4vasp.db.P4VMixin.init()=p4vasp.db.P4VMixin-class.html#init,Method p4vasp.db.UserManagementMixin.init()=p4vasp.db.UserManagementMixin-class.html#init"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-141', 'init', 'link-141');">init</a></tt><tt class="py-op">:</tt> </tt>
<a name="L362"></a><tt class="py-lineno"> 362</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt id="link-142" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-142', 'init', 'link-141');">init</a></tt><tt class="py-op">)</tt> <tt class="py-keyword">is</tt> <tt class="py-name">IntType</tt><tt class="py-op">:</tt> </tt>
<a name="L363"></a><tt class="py-lineno"> 363</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-143" class="py-name" targets="Method p4vasp.Structure.AtomInfo.allocate()=p4vasp.Structure.AtomInfo-class.html#allocate,Method p4vasp.Structure.AtomtypesArray.allocate()=p4vasp.Structure.AtomtypesArray-class.html#allocate,Method p4vasp.cStructure.Structure.allocate()=p4vasp.cStructure.Structure-class.html#allocate"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-143', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-144" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-144', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L364"></a><tt class="py-lineno"> 364</tt>  <tt class="py-line">            <tt class="py-keyword">elif</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt id="link-145" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-145', 'init', 'link-141');">init</a></tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt id="link-146" class="py-name"><a title="p4vasp.GraphCanvas.StringTypes
p4vasp.GraphPM.StringTypes
p4vasp.Structure.StringTypes
p4vasp.cmatrix.StringTypes
p4vasp.matrix.StringTypes
p4vasp.paint3d.ColladaPaint3D.StringTypes
p4vasp.paint3d.MeshTools.StringTypes
p4vasp.paint3d.OpenGLPaint3D.StringTypes" class="py-name" href="#" onclick="return doclink('link-146', 'StringTypes', 'link-101');">StringTypes</a></tt><tt class="py-op">:</tt> </tt>
<a name="L365"></a><tt class="py-lineno"> 365</tt>  <tt class="py-line">                <tt class="py-name">dom</tt><tt class="py-op">=</tt><tt id="link-147" class="py-name" targets="Function p4vasp.util.parseXML()=p4vasp.util-module.html#parseXML"><a title="p4vasp.util.parseXML" class="py-name" href="#" onclick="return doclink('link-147', 'parseXML', 'link-147');">parseXML</a></tt><tt class="py-op">(</tt><tt id="link-148" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-148', 'init', 'link-141');">init</a></tt><tt class="py-op">)</tt> </tt>
<a name="L366"></a><tt class="py-lineno"> 366</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-149" class="py-name" targets="Method p4vasp.Array.Array.readFromNode()=p4vasp.Array.Array-class.html#readFromNode,Method p4vasp.Array.VArray.readFromNode()=p4vasp.Array.VArray-class.html#readFromNode,Method p4vasp.Dictionary.Dictionary.readFromNode()=p4vasp.Dictionary.Dictionary-class.html#readFromNode,Method p4vasp.Dictionary.Incar.readFromNode()=p4vasp.Dictionary.Incar-class.html#readFromNode,Method p4vasp.Dictionary.StructuredDictionary.readFromNode()=p4vasp.Dictionary.StructuredDictionary-class.html#readFromNode,Method p4vasp.Structure.AtomInfo.readFromNode()=p4vasp.Structure.AtomInfo-class.html#readFromNode,Method p4vasp.Structure.Structure.readFromNode()=p4vasp.Structure.Structure-class.html#readFromNode,Method p4vasp.SystemPM.KpointGeneration.readFromNode()=p4vasp.SystemPM.KpointGeneration-class.html#readFromNode,Method p4vasp.SystemPM.Kpoints.readFromNode()=p4vasp.SystemPM.Kpoints-class.html#readFromNode,Method p4vasp.cStructure.AtomInfo.readFromNode()=p4vasp.cStructure.AtomInfo-class.html#readFromNode,Method p4vasp.cStructure.Structure.readFromNode()=p4vasp.cStructure.Structure-class.html#readFromNode"><a title="p4vasp.Array.Array.readFromNode
p4vasp.Array.VArray.readFromNode
p4vasp.Dictionary.Dictionary.readFromNode
p4vasp.Dictionary.Incar.readFromNode
p4vasp.Dictionary.StructuredDictionary.readFromNode
p4vasp.Structure.AtomInfo.readFromNode
p4vasp.Structure.Structure.readFromNode
p4vasp.SystemPM.KpointGeneration.readFromNode
p4vasp.SystemPM.Kpoints.readFromNode
p4vasp.cStructure.AtomInfo.readFromNode
p4vasp.cStructure.Structure.readFromNode" class="py-name" href="#" onclick="return doclink('link-149', 'readFromNode', 'link-149');">readFromNode</a></tt><tt class="py-op">(</tt><tt class="py-name">dom</tt><tt class="py-op">.</tt><tt id="link-150" class="py-name" targets="Method p4vasp.ODPdom.Document.getElementsByTagName()=p4vasp.ODPdom.Document-class.html#getElementsByTagName,Method p4vasp.ODPdom.Element.getElementsByTagName()=p4vasp.ODPdom.Element-class.html#getElementsByTagName"><a title="p4vasp.ODPdom.Document.getElementsByTagName
p4vasp.ODPdom.Element.getElementsByTagName" class="py-name" href="#" onclick="return doclink('link-150', 'getElementsByTagName', 'link-150');">getElementsByTagName</a></tt><tt class="py-op">(</tt><tt class="py-string">"atominfo"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L367"></a><tt class="py-lineno"> 367</tt>  <tt class="py-line">            <tt class="py-keyword">elif</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt id="link-151" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-151', 'init', 'link-141');">init</a></tt><tt class="py-op">,</tt><tt id="link-152" class="py-name" targets="Class p4vasp.Structure.AtomInfo=p4vasp.Structure.AtomInfo-class.html,Class p4vasp.cStructure.AtomInfo=p4vasp.cStructure.AtomInfo-class.html"><a title="p4vasp.Structure.AtomInfo
p4vasp.cStructure.AtomInfo" class="py-name" href="#" onclick="return doclink('link-152', 'AtomInfo', 'link-152');">AtomInfo</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L368"></a><tt class="py-lineno"> 368</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-153" class="py-name"><a title="p4vasp.Structure.AtomtypesArray.setAtomtypesArray" class="py-name" href="#" onclick="return doclink('link-153', 'setAtomtypesArray', 'link-45');">setAtomtypesArray</a></tt><tt class="py-op">(</tt><tt id="link-154" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-154', 'init', 'link-141');">init</a></tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">)</tt> </tt>
<a name="L369"></a><tt class="py-lineno"> 369</tt>  <tt class="py-line">            <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L370"></a><tt class="py-lineno"> 370</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-155" class="py-name"><a title="p4vasp.Array.Array.readFromNode
p4vasp.Array.VArray.readFromNode
p4vasp.Dictionary.Dictionary.readFromNode
p4vasp.Dictionary.Incar.readFromNode
p4vasp.Dictionary.StructuredDictionary.readFromNode
p4vasp.Structure.AtomInfo.readFromNode
p4vasp.Structure.Structure.readFromNode
p4vasp.SystemPM.KpointGeneration.readFromNode
p4vasp.SystemPM.Kpoints.readFromNode
p4vasp.cStructure.AtomInfo.readFromNode
p4vasp.cStructure.Structure.readFromNode" class="py-name" href="#" onclick="return doclink('link-155', 'readFromNode', 'link-149');">readFromNode</a></tt><tt class="py-op">(</tt><tt id="link-156" class="py-name"><a title="p4vasp.db.P4VMixin.init
p4vasp.db.UserManagementMixin.init" class="py-name" href="#" onclick="return doclink('link-156', 'init', 'link-141');">init</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L371"></a><tt class="py-lineno"> 371</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.readFromNode"></a><div id="AtomInfo.readFromNode-def"><a name="L372"></a><tt class="py-lineno"> 372</tt> <a class="py-toggle" href="#" id="AtomInfo.readFromNode-toggle" onclick="return toggle('AtomInfo.readFromNode');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#readFromNode">readFromNode</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">elem</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.readFromNode-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.readFromNode-expanded"><a name="L373"></a><tt class="py-lineno"> 373</tt>  <tt class="py-line">        <tt class="py-docstring">"Read the *AtomInfo* from the xml element node."</tt> </tt>
<a name="L374"></a><tt class="py-lineno"> 374</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-157" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-157', 'element', 'link-126');">element</a></tt><tt class="py-op">=</tt><tt class="py-name">elem</tt> </tt>
<a name="L375"></a><tt class="py-lineno"> 375</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">=</tt><tt id="link-158" class="py-name"><a title="p4vasp.Structure.AtomtypesArray" class="py-name" href="#" onclick="return doclink('link-158', 'AtomtypesArray', 'link-44');">AtomtypesArray</a></tt><tt class="py-op">(</tt><tt id="link-159" class="py-name" targets="Function p4vasp.util.getChildrenByTagName()=p4vasp.util-module.html#getChildrenByTagName"><a title="p4vasp.util.getChildrenByTagName" class="py-name" href="#" onclick="return doclink('link-159', 'getChildrenByTagName', 'link-159');">getChildrenByTagName</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt class="py-string">"array"</tt><tt class="py-op">,</tt><tt id="link-160" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-160', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"atomtypes"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L376"></a><tt class="py-lineno"> 376</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.__getattr__"></a><div id="AtomInfo.__getattr__-def"><a name="L377"></a><tt class="py-lineno"> 377</tt> <a class="py-toggle" href="#" id="AtomInfo.__getattr__-toggle" onclick="return toggle('AtomInfo.__getattr__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__getattr__">__getattr__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">name</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__getattr__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__getattr__-expanded"><a name="L378"></a><tt class="py-lineno"> 378</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-161" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-161', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"types"</tt><tt class="py-op">:</tt> </tt>
<a name="L379"></a><tt class="py-lineno"> 379</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt id="link-162" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-162', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">)</tt> </tt>
<a name="L380"></a><tt class="py-lineno"> 380</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt id="link-163" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-163', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">:</tt> </tt>
<a name="L381"></a><tt class="py-lineno"> 381</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">,</tt><tt id="link-164" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-164', 'i', 'link-58');">i</a></tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">.</tt><tt class="py-name">index</tt><tt class="py-op">(</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">)</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">[</tt><tt id="link-165" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-165', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-166" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-166', 'data', 'link-40');">data</a></tt><tt class="py-op">)</tt> </tt>
<a name="L382"></a><tt class="py-lineno"> 382</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt id="link-167" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-167', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"Natoms"</tt><tt class="py-op">:</tt> </tt>
<a name="L383"></a><tt class="py-lineno"> 383</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">reduce</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">y</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">+</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt> </tt>
<a name="L384"></a><tt class="py-lineno"> 384</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-168" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-168', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"default_record"</tt><tt class="py-op">:</tt> </tt>
<a name="L385"></a><tt class="py-lineno"> 385</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-169" class="py-name"><a title="p4vasp.Structure.AtomtypesArray.default_record" class="py-name" href="#" onclick="return doclink('link-169', 'default_record', 'link-36');">default_record</a></tt> </tt>
<a name="L386"></a><tt class="py-lineno"> 386</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L387"></a><tt class="py-lineno"> 387</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt class="py-name">AttributeError</tt> </tt>
</div><a name="L388"></a><tt class="py-lineno"> 388</tt>  <tt class="py-line"> </tt>
<a name="L389"></a><tt class="py-lineno"> 389</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.getRecord"></a><div id="AtomInfo.getRecord-def"><a name="L390"></a><tt class="py-lineno"> 390</tt> <a class="py-toggle" href="#" id="AtomInfo.getRecord-toggle" onclick="return toggle('AtomInfo.getRecord');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#getRecord">getRecord</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.getRecord-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.getRecord-expanded"><a name="L391"></a><tt class="py-lineno"> 391</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.atomtypes.getRecord(i)* ."</tt> </tt>
<a name="L392"></a><tt class="py-lineno"> 392</tt>  <tt class="py-line"><tt class="py-docstring">    Get atomtype (as a *AtomtypesRecord* ) for specie *i* ."""</tt> </tt>
<a name="L393"></a><tt class="py-lineno"> 393</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-170" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-170', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-171" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-171', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L394"></a><tt class="py-lineno"> 394</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.allocate"></a><div id="AtomInfo.allocate-def"><a name="L395"></a><tt class="py-lineno"> 395</tt> <a class="py-toggle" href="#" id="AtomInfo.allocate-toggle" onclick="return toggle('AtomInfo.allocate');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#allocate">allocate</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.allocate-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.allocate-expanded"><a name="L396"></a><tt class="py-lineno"> 396</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.atomtypes.allocate(i)* .</tt> </tt>
<a name="L397"></a><tt class="py-lineno"> 397</tt>  <tt class="py-line"><tt class="py-docstring">    Allocate space for *i* number of fields. This erases all data."""</tt> </tt>
<a name="L398"></a><tt class="py-lineno"> 398</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-172" class="py-name"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-172', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-173" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-173', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L399"></a><tt class="py-lineno"> 399</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.setFieldContent"></a><div id="AtomInfo.setFieldContent-def"><a name="L400"></a><tt class="py-lineno"> 400</tt> <a class="py-toggle" href="#" id="AtomInfo.setFieldContent-toggle" onclick="return toggle('AtomInfo.setFieldContent');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#setFieldContent">setFieldContent</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">field</tt><tt class="py-op">,</tt><tt class="py-param">l</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.setFieldContent-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.setFieldContent-expanded"><a name="L401"></a><tt class="py-lineno"> 401</tt>  <tt class="py-line">        <tt class="py-docstring">"Wrapper to *self.atomtypes.setFieldContent(field,l)* ."</tt> </tt>
<a name="L402"></a><tt class="py-lineno"> 402</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-174" class="py-name" targets="Method p4vasp.Structure.AtomInfo.setFieldContent()=p4vasp.Structure.AtomInfo-class.html#setFieldContent,Method p4vasp.Structure.AtomtypesArray.setFieldContent()=p4vasp.Structure.AtomtypesArray-class.html#setFieldContent,Method p4vasp.cStructure.AtomInfo.setFieldContent()=p4vasp.cStructure.AtomInfo-class.html#setFieldContent"><a title="p4vasp.Structure.AtomInfo.setFieldContent
p4vasp.Structure.AtomtypesArray.setFieldContent
p4vasp.cStructure.AtomInfo.setFieldContent" class="py-name" href="#" onclick="return doclink('link-174', 'setFieldContent', 'link-174');">setFieldContent</a></tt><tt class="py-op">(</tt><tt class="py-name">field</tt><tt class="py-op">,</tt><tt class="py-name">l</tt><tt class="py-op">)</tt> </tt>
</div><a name="L403"></a><tt class="py-lineno"> 403</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.speciesIndex"></a><div id="AtomInfo.speciesIndex-def"><a name="L404"></a><tt class="py-lineno"> 404</tt> <a class="py-toggle" href="#" id="AtomInfo.speciesIndex-toggle" onclick="return toggle('AtomInfo.speciesIndex');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#speciesIndex">speciesIndex</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">j</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.speciesIndex-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.speciesIndex-expanded"><a name="L405"></a><tt class="py-lineno"> 405</tt>  <tt class="py-line">        <tt class="py-docstring">"If *j* is the atom index (starting from 0), return its number of specie (starting from 0)."</tt> </tt>
<a name="L406"></a><tt class="py-lineno"> 406</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt> </tt>
<a name="L407"></a><tt class="py-lineno"> 407</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-175" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-175', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-176" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-176', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L408"></a><tt class="py-lineno"> 408</tt>  <tt class="py-line">            <tt class="py-name">j</tt><tt class="py-op">-=</tt><tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-177" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-177', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L409"></a><tt class="py-lineno"> 409</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">j</tt><tt class="py-op">&lt;</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L410"></a><tt class="py-lineno"> 410</tt>  <tt class="py-line">                <tt class="py-keyword">return</tt> <tt id="link-178" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-178', 'i', 'link-58');">i</a></tt> </tt>
<a name="L411"></a><tt class="py-lineno"> 411</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="AtomInfo.firstAtomIndexForSpecie"></a><div id="AtomInfo.firstAtomIndexForSpecie-def"><a name="L412"></a><tt class="py-lineno"> 412</tt> <a class="py-toggle" href="#" id="AtomInfo.firstAtomIndexForSpecie-toggle" onclick="return toggle('AtomInfo.firstAtomIndexForSpecie');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#firstAtomIndexForSpecie">firstAtomIndexForSpecie</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">j</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.firstAtomIndexForSpecie-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.firstAtomIndexForSpecie-expanded"><a name="L413"></a><tt class="py-lineno"> 413</tt>  <tt class="py-line">        <tt class="py-docstring">"If *j* is the specie index (starting from 0), return the index of the first atom of this specie."</tt> </tt>
<a name="L414"></a><tt class="py-lineno"> 414</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">j</tt><tt class="py-op">==</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L415"></a><tt class="py-lineno"> 415</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-number">0</tt> </tt>
<a name="L416"></a><tt class="py-lineno"> 416</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">reduce</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">y</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">+</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="AtomInfo.lastAtomIndexForSpecie"></a><div id="AtomInfo.lastAtomIndexForSpecie-def"><a name="L417"></a><tt class="py-lineno"> 417</tt> <a class="py-toggle" href="#" id="AtomInfo.lastAtomIndexForSpecie-toggle" onclick="return toggle('AtomInfo.lastAtomIndexForSpecie');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#lastAtomIndexForSpecie">lastAtomIndexForSpecie</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">j</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.lastAtomIndexForSpecie-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.lastAtomIndexForSpecie-expanded"><a name="L418"></a><tt class="py-lineno"> 418</tt>  <tt class="py-line">        <tt class="py-docstring">"If *j* is the specie index (starting from 0), return the index of the last atom of this specie increased by one."</tt> </tt>
<a name="L419"></a><tt class="py-lineno"> 419</tt>  <tt class="py-line">        <tt class="py-name">l</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">(</tt><tt class="py-name">j</tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">]</tt> </tt>
<a name="L420"></a><tt class="py-lineno"> 420</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-179" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-179', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L421"></a><tt class="py-lineno"> 421</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-number">0</tt> </tt>
<a name="L422"></a><tt class="py-lineno"> 422</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-180" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-180', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-number">1</tt><tt class="py-op">:</tt> </tt>
<a name="L423"></a><tt class="py-lineno"> 423</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L424"></a><tt class="py-lineno"> 424</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">reduce</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">y</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">+</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">l</tt><tt class="py-op">)</tt> </tt>
</div><a name="AtomInfo.findRecordIndexContaining"></a><div id="AtomInfo.findRecordIndexContaining-def"><a name="L425"></a><tt class="py-lineno"> 425</tt> <a class="py-toggle" href="#" id="AtomInfo.findRecordIndexContaining-toggle" onclick="return toggle('AtomInfo.findRecordIndexContaining');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#findRecordIndexContaining">findRecordIndexContaining</a><tt class="py-op">(</tt><tt class="py-param">field</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.findRecordIndexContaining-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.findRecordIndexContaining-expanded"><a name="L426"></a><tt class="py-lineno"> 426</tt>  <tt class="py-line">        <tt class="py-docstring">"Find index of a record, that fullfills *record.field==value* ."</tt> </tt>
<a name="L427"></a><tt class="py-lineno"> 427</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-181" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-181', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-182" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-182', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L428"></a><tt class="py-lineno"> 428</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-183" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-183', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">field</tt><tt class="py-op">]</tt><tt class="py-op">==</tt><tt class="py-name">value</tt><tt class="py-op">:</tt> </tt>
<a name="L429"></a><tt class="py-lineno"> 429</tt>  <tt class="py-line">                <tt class="py-keyword">return</tt> <tt id="link-184" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-184', 'i', 'link-58');">i</a></tt> </tt>
<a name="L430"></a><tt class="py-lineno"> 430</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="AtomInfo.findRecordContaining"></a><div id="AtomInfo.findRecordContaining-def"><a name="L431"></a><tt class="py-lineno"> 431</tt> <a class="py-toggle" href="#" id="AtomInfo.findRecordContaining-toggle" onclick="return toggle('AtomInfo.findRecordContaining');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#findRecordContaining">findRecordContaining</a><tt class="py-op">(</tt><tt class="py-param">field</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.findRecordContaining-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.findRecordContaining-expanded"><a name="L432"></a><tt class="py-lineno"> 432</tt>  <tt class="py-line">        <tt class="py-docstring">"Find index of a record, that fullfills *record.field==value* ."</tt> </tt>
<a name="L433"></a><tt class="py-lineno"> 433</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">r</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">:</tt> </tt>
<a name="L434"></a><tt class="py-lineno"> 434</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">r</tt><tt class="py-op">[</tt><tt class="py-name">field</tt><tt class="py-op">]</tt><tt class="py-op">==</tt><tt class="py-name">value</tt><tt class="py-op">:</tt> </tt>
<a name="L435"></a><tt class="py-lineno"> 435</tt>  <tt class="py-line">                <tt class="py-keyword">return</tt> <tt class="py-name">r</tt> </tt>
<a name="L436"></a><tt class="py-lineno"> 436</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
</div><a name="L437"></a><tt class="py-lineno"> 437</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.getRecordForAtom"></a><div id="AtomInfo.getRecordForAtom-def"><a name="L438"></a><tt class="py-lineno"> 438</tt> <a class="py-toggle" href="#" id="AtomInfo.getRecordForAtom-toggle" onclick="return toggle('AtomInfo.getRecordForAtom');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#getRecordForAtom">getRecordForAtom</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.getRecordForAtom-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.getRecordForAtom-expanded"><a name="L439"></a><tt class="py-lineno"> 439</tt>  <tt class="py-line">        <tt class="py-docstring">"Get atomtype (as a *AtomtypesRecord* ) for atom *i* ."</tt> </tt>
<a name="L440"></a><tt class="py-lineno"> 440</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-185" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-185', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-186" class="py-name" targets="Method p4vasp.Structure.AtomInfo.speciesIndex()=p4vasp.Structure.AtomInfo-class.html#speciesIndex,Method p4vasp.Structure.Structure.speciesIndex()=p4vasp.Structure.Structure-class.html#speciesIndex"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-186', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-187" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-187', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
</div><a name="L441"></a><tt class="py-lineno"> 441</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.createAtomsArray"></a><div id="AtomInfo.createAtomsArray-def"><a name="L442"></a><tt class="py-lineno"> 442</tt> <a class="py-toggle" href="#" id="AtomInfo.createAtomsArray-toggle" onclick="return toggle('AtomInfo.createAtomsArray');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#createAtomsArray">createAtomsArray</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">fields</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"element"</tt><tt class="py-op">,</tt><tt class="py-string">"atomtype"</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.createAtomsArray-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.createAtomsArray-expanded"><a name="L443"></a><tt class="py-lineno"> 443</tt>  <tt class="py-line">        <tt class="py-docstring">"""Create an array containing atomtype for every atom. Fields can be specified.</tt> </tt>
<a name="L444"></a><tt class="py-lineno"> 444</tt>  <tt class="py-line"><tt class="py-docstring">    The field *atomtype* would containt *atomtype* ( *specie* ) index.</tt> </tt>
<a name="L445"></a><tt class="py-lineno"> 445</tt>  <tt class="py-line"><tt class="py-docstring">    This is used by *writexml* method.</tt> </tt>
<a name="L446"></a><tt class="py-lineno"> 446</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L447"></a><tt class="py-lineno"> 447</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">=</tt><tt id="link-188" class="py-name"><a title="p4vasp.Array
p4vasp.Array.Array" class="py-name" href="#" onclick="return doclink('link-188', 'Array', 'link-8');">Array</a></tt><tt class="py-op">(</tt><tt id="link-189" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-189', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"atoms"</tt><tt class="py-op">)</tt> </tt>
<a name="L448"></a><tt class="py-lineno"> 448</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">dimension</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"ion"</tt><tt class="py-op">]</tt> </tt>
<a name="L449"></a><tt class="py-lineno"> 449</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">=</tt><tt class="py-name">fields</tt> </tt>
<a name="L450"></a><tt class="py-lineno"> 450</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">type</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L451"></a><tt class="py-lineno"> 451</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L452"></a><tt class="py-lineno"> 452</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L453"></a><tt class="py-lineno"> 453</tt>  <tt class="py-line">                <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">type</tt><tt class="py-op">.</tt><tt id="link-190" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-190', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-191" class="py-name" targets="Method p4vasp.Array.Array.getFieldType()=p4vasp.Array.Array-class.html#getFieldType,Method p4vasp.Dictionary.Dictionary.getFieldType()=p4vasp.Dictionary.Dictionary-class.html#getFieldType,Method p4vasp.Dictionary.StructuredDictionary.getFieldType()=p4vasp.Dictionary.StructuredDictionary-class.html#getFieldType"><a title="p4vasp.Array.Array.getFieldType
p4vasp.Dictionary.Dictionary.getFieldType
p4vasp.Dictionary.StructuredDictionary.getFieldType" class="py-name" href="#" onclick="return doclink('link-191', 'getFieldType', 'link-191');">getFieldType</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L454"></a><tt class="py-lineno"> 454</tt>  <tt class="py-line">            <tt class="py-keyword">elif</tt> <tt class="py-name">x</tt><tt class="py-op">==</tt><tt class="py-string">"atomtype"</tt><tt class="py-op">:</tt> </tt>
<a name="L455"></a><tt class="py-lineno"> 455</tt>  <tt class="py-line">                <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">type</tt><tt class="py-op">.</tt><tt id="link-192" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-192', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt id="link-193" class="py-name"><a title="p4vasp.Array.INT_TYPE
p4vasp.Dictionary.INT_TYPE
p4vasp.GraphCanvas.INT_TYPE
p4vasp.GraphPM.INT_TYPE
p4vasp.INT_TYPE
p4vasp.Property.INT_TYPE
p4vasp.Structure.INT_TYPE
p4vasp.graph.INT_TYPE
p4vasp.repository.INT_TYPE
p4vasp.util.INT_TYPE" class="py-name" href="#" onclick="return doclink('link-193', 'INT_TYPE', 'link-47');">INT_TYPE</a></tt><tt class="py-op">)</tt> </tt>
<a name="L456"></a><tt class="py-lineno"> 456</tt>  <tt class="py-line">            <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L457"></a><tt class="py-lineno"> 457</tt>  <tt class="py-line">                <tt class="py-keyword">raise</tt> <tt class="py-string">"Unknown field '%s'."</tt><tt class="py-op">%</tt><tt class="py-name">x</tt> </tt>
<a name="L458"></a><tt class="py-lineno"> 458</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-194" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-194', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">Natoms</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L459"></a><tt class="py-lineno"> 459</tt>  <tt class="py-line">            <tt class="py-name">r</tt><tt class="py-op">=</tt><tt id="link-195" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-195', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt> </tt>
<a name="L460"></a><tt class="py-lineno"> 460</tt>  <tt class="py-line">            <tt class="py-name">ai</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-196" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-196', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-197" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-197', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L461"></a><tt class="py-lineno"> 461</tt>  <tt class="py-line">            <tt class="py-name">t</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-198" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-198', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">ai</tt><tt class="py-op">)</tt> </tt>
<a name="L462"></a><tt class="py-lineno"> 462</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">fields</tt><tt class="py-op">:</tt> </tt>
<a name="L463"></a><tt class="py-lineno"> 463</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">x</tt><tt class="py-op">==</tt><tt class="py-string">"atomtype"</tt><tt class="py-op">:</tt> </tt>
<a name="L464"></a><tt class="py-lineno"> 464</tt>  <tt class="py-line">                    <tt class="py-name">r</tt><tt class="py-op">.</tt><tt class="py-name">atomtype</tt><tt class="py-op">=</tt><tt class="py-name">ai</tt><tt class="py-op">+</tt><tt class="py-number">1</tt> </tt>
<a name="L465"></a><tt class="py-lineno"> 465</tt>  <tt class="py-line">                <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L466"></a><tt class="py-lineno"> 466</tt>  <tt class="py-line">                    <tt class="py-name">r</tt><tt class="py-op">[</tt><tt class="py-name">x</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">t</tt><tt class="py-op">[</tt><tt class="py-name">x</tt><tt class="py-op">]</tt> </tt>
<a name="L467"></a><tt class="py-lineno"> 467</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-199" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-199', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">r</tt><tt class="py-op">.</tt><tt id="link-200" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-200', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L468"></a><tt class="py-lineno"> 468</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">a</tt> </tt>
</div><a name="L469"></a><tt class="py-lineno"> 469</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.writexml"></a><div id="AtomInfo.writexml-def"><a name="L470"></a><tt class="py-lineno"> 470</tt> <a class="py-toggle" href="#" id="AtomInfo.writexml-toggle" onclick="return toggle('AtomInfo.writexml');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#writexml">writexml</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">,</tt><tt class="py-param">indent</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-param">extended</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.writexml-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.writexml-expanded"><a name="L471"></a><tt class="py-lineno"> 471</tt>  <tt class="py-line">        <tt class="py-docstring">"""Write in xml representation to a file *f*, indented by *indent* (integer).</tt> </tt>
<a name="L472"></a><tt class="py-lineno"> 472</tt>  <tt class="py-line"><tt class="py-docstring">    When *extended* is true, write also redundant informations.</tt> </tt>
<a name="L473"></a><tt class="py-lineno"> 473</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L474"></a><tt class="py-lineno"> 474</tt>  <tt class="py-line">        <tt class="py-name">in0</tt>  <tt class="py-op">=</tt><tt id="link-201" class="py-name" targets="Function p4vasp.message.indent()=p4vasp.message-module.html#indent,Function p4vasp.util.indent()=p4vasp.util-module.html#indent"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-201', 'indent', 'link-201');">indent</a></tt><tt class="py-op">*</tt><tt id="link-202" class="py-name" targets="Variable p4vasp.Array.INDENT=p4vasp.Array-module.html#INDENT,Variable p4vasp.Dictionary.INDENT=p4vasp.Dictionary-module.html#INDENT,Variable p4vasp.GraphCanvas.INDENT=p4vasp.GraphCanvas-module.html#INDENT,Variable p4vasp.GraphPM.INDENT=p4vasp.GraphPM-module.html#INDENT,Variable p4vasp.INDENT=p4vasp-module.html#INDENT,Variable p4vasp.Property.INDENT=p4vasp.Property-module.html#INDENT,Variable p4vasp.Structure.INDENT=p4vasp.Structure-module.html#INDENT,Variable p4vasp.graph.INDENT=p4vasp.graph-module.html#INDENT,Variable p4vasp.repository.INDENT=p4vasp.repository-module.html#INDENT,Variable p4vasp.store.INDENT=p4vasp.store-module.html#INDENT,Variable p4vasp.util.INDENT=p4vasp.util-module.html#INDENT"><a title="p4vasp.Array.INDENT
p4vasp.Dictionary.INDENT
p4vasp.GraphCanvas.INDENT
p4vasp.GraphPM.INDENT
p4vasp.INDENT
p4vasp.Property.INDENT
p4vasp.Structure.INDENT
p4vasp.graph.INDENT
p4vasp.repository.INDENT
p4vasp.store.INDENT
p4vasp.util.INDENT" class="py-name" href="#" onclick="return doclink('link-202', 'INDENT', 'link-202');">INDENT</a></tt> </tt>
<a name="L475"></a><tt class="py-lineno"> 475</tt>  <tt class="py-line">        <tt class="py-name">in1</tt> <tt class="py-op">=</tt><tt class="py-op">(</tt><tt id="link-203" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-203', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">*</tt><tt id="link-204" class="py-name"><a title="p4vasp.Array.INDENT
p4vasp.Dictionary.INDENT
p4vasp.GraphCanvas.INDENT
p4vasp.GraphPM.INDENT
p4vasp.INDENT
p4vasp.Property.INDENT
p4vasp.Structure.INDENT
p4vasp.graph.INDENT
p4vasp.repository.INDENT
p4vasp.store.INDENT
p4vasp.util.INDENT" class="py-name" href="#" onclick="return doclink('link-204', 'INDENT', 'link-202');">INDENT</a></tt> </tt>
<a name="L476"></a><tt class="py-lineno"> 476</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-205" class="py-name" targets="Method p4vasp.Dictionary.Incar.write()=p4vasp.Dictionary.Incar-class.html#write,Method p4vasp.Structure.Structure.write()=p4vasp.Structure.Structure-class.html#write,Method p4vasp.SystemPM.SetupPM.write()=p4vasp.SystemPM.SetupPM-class.html#write,Method p4vasp.cStructure.Structure.write()=p4vasp.cStructure.Structure-class.html#write,Method p4vasp.cmatrix.Vector.write()=p4vasp.cmatrix.Vector-class.html#write,Method p4vasp.matrix.Vector.write()=p4vasp.matrix.Vector-class.html#write,Method p4vasp.message.DummyFile.write()=p4vasp.message.DummyFile-class.html#write,Method p4vasp.message.PrintFile.write()=p4vasp.message.PrintFile-class.html#write,Method p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write()=p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D-class.html#write,Method p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write()=p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D-class.html#write,Method p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write()=p4vasp.paint3d.Paint3DInterface.Paint3DInterface-class.html#write,Method p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write()=p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D-class.html#write,Method p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write()=p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D-class.html#write,Method p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write()=p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame-class.html#write,Method p4vasp.store.AttributeProfile.write()=p4vasp.store.AttributeProfile-class.html#write,Method p4vasp.store.Profile.write()=p4vasp.store.Profile-class.html#write"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-205', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;atominfo&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-name">in0</tt><tt class="py-op">)</tt> </tt>
<a name="L477"></a><tt class="py-lineno"> 477</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">extended</tt><tt class="py-op">:</tt> </tt>
<a name="L478"></a><tt class="py-lineno"> 478</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-206" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-206', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;atoms&gt; %d &lt;/atoms&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in1</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">Natoms</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L479"></a><tt class="py-lineno"> 479</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-207" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-207', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;types&gt; %s &lt;/types&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in1</tt><tt class="py-op">,</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L480"></a><tt class="py-lineno"> 480</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-208" class="py-name" targets="Method p4vasp.Structure.AtomInfo.createAtomsArray()=p4vasp.Structure.AtomInfo-class.html#createAtomsArray"><a title="p4vasp.Structure.AtomInfo.createAtomsArray" class="py-name" href="#" onclick="return doclink('link-208', 'createAtomsArray', 'link-208');">createAtomsArray</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L481"></a><tt class="py-lineno"> 481</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-string">"%2s"</tt><tt class="py-op">,</tt><tt class="py-string">"%3d"</tt><tt class="py-op">]</tt> </tt>
<a name="L482"></a><tt class="py-lineno"> 482</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-209" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-209', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"atoms"</tt> </tt>
<a name="L483"></a><tt class="py-lineno"> 483</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-210" class="py-name" targets="Method p4vasp.Array.Array.writexml()=p4vasp.Array.Array-class.html#writexml,Method p4vasp.Array.VArray.writexml()=p4vasp.Array.VArray-class.html#writexml,Method p4vasp.Dictionary.Dictionary.writexml()=p4vasp.Dictionary.Dictionary-class.html#writexml,Method p4vasp.Dictionary.StructuredDictionary.writexml()=p4vasp.Dictionary.StructuredDictionary-class.html#writexml,Method p4vasp.Structure.AtomInfo.writexml()=p4vasp.Structure.AtomInfo-class.html#writexml,Method p4vasp.Structure.Structure.writexml()=p4vasp.Structure.Structure-class.html#writexml"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-210', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-211" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-211', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-name">rcmode</tt><tt class="py-op">=</tt><tt class="py-number">1</tt><tt class="py-op">)</tt> </tt>
<a name="L484"></a><tt class="py-lineno"> 484</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-212" class="py-name"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-212', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-213" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-213', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-name">rcmode</tt><tt class="py-op">=</tt><tt class="py-number">1</tt><tt class="py-op">)</tt> </tt>
<a name="L485"></a><tt class="py-lineno"> 485</tt>  <tt class="py-line"> </tt>
<a name="L486"></a><tt class="py-lineno"> 486</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-214" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-214', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;/atominfo&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-name">in0</tt><tt class="py-op">)</tt> </tt>
</div><a name="L487"></a><tt class="py-lineno"> 487</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.__len__"></a><div id="AtomInfo.__len__-def"><a name="L488"></a><tt class="py-lineno"> 488</tt> <a class="py-toggle" href="#" id="AtomInfo.__len__-toggle" onclick="return toggle('AtomInfo.__len__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__len__">__len__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__len__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__len__-expanded"><a name="L489"></a><tt class="py-lineno"> 489</tt>  <tt class="py-line">        <tt class="py-docstring">"Count of atomtypes records."</tt> </tt>
<a name="L490"></a><tt class="py-lineno"> 490</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt id="link-215" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-215', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">)</tt> </tt>
</div><a name="AtomInfo.__getitem__"></a><div id="AtomInfo.__getitem__-def"><a name="L491"></a><tt class="py-lineno"> 491</tt> <a class="py-toggle" href="#" id="AtomInfo.__getitem__-toggle" onclick="return toggle('AtomInfo.__getitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__getitem__">__getitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__getitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__getitem__-expanded"><a name="L492"></a><tt class="py-lineno"> 492</tt>  <tt class="py-line">        <tt class="py-docstring">"Wrapper to *self.atomtypes.getRecord(i)* ."</tt> </tt>
<a name="L493"></a><tt class="py-lineno"> 493</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-216" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-216', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-217" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-217', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="AtomInfo.__setitem__"></a><div id="AtomInfo.__setitem__-def"><a name="L494"></a><tt class="py-lineno"> 494</tt> <a class="py-toggle" href="#" id="AtomInfo.__setitem__-toggle" onclick="return toggle('AtomInfo.__setitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__setitem__">__setitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__setitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__setitem__-expanded"><a name="L495"></a><tt class="py-lineno"> 495</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.setRecord(i,value)* ."</tt> </tt>
<a name="L496"></a><tt class="py-lineno"> 496</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L497"></a><tt class="py-lineno"> 497</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">,</tt><tt id="link-218" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-218', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L498"></a><tt class="py-lineno"> 498</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">[</tt><tt id="link-219" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-219', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt><tt class="py-op">.</tt><tt id="link-220" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-220', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L499"></a><tt class="py-lineno"> 499</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L500"></a><tt class="py-lineno"> 500</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">[</tt><tt id="link-221" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-221', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
</div><a name="AtomInfo.__delitem__"></a><div id="AtomInfo.__delitem__-def"><a name="L501"></a><tt class="py-lineno"> 501</tt> <a class="py-toggle" href="#" id="AtomInfo.__delitem__-toggle" onclick="return toggle('AtomInfo.__delitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#__delitem__">__delitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.__delitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.__delitem__-expanded"><a name="L502"></a><tt class="py-lineno"> 502</tt>  <tt class="py-line">        <tt class="py-keyword">del</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">[</tt><tt id="link-222" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-222', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L503"></a><tt class="py-lineno"> 503</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.setRecord"></a><div id="AtomInfo.setRecord-def"><a name="L504"></a><tt class="py-lineno"> 504</tt> <a class="py-toggle" href="#" id="AtomInfo.setRecord-toggle" onclick="return toggle('AtomInfo.setRecord');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#setRecord">setRecord</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.setRecord-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.setRecord-expanded"><a name="L505"></a><tt class="py-lineno"> 505</tt>  <tt class="py-line">        <tt class="py-docstring">"""Set the record *i* to *value* .</tt> </tt>
<a name="L506"></a><tt class="py-lineno"> 506</tt>  <tt class="py-line"><tt class="py-docstring">    Performs value conversion, if necessary.</tt> </tt>
<a name="L507"></a><tt class="py-lineno"> 507</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L508"></a><tt class="py-lineno"> 508</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">,</tt><tt id="link-223" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-223', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L509"></a><tt class="py-lineno"> 509</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">value</tt><tt class="py-op">.</tt><tt id="link-224" class="py-name" targets="Method p4vasp.Array.ArrayRecord.getArray()=p4vasp.Array.ArrayRecord-class.html#getArray"><a title="p4vasp.Array.ArrayRecord.getArray" class="py-name" href="#" onclick="return doclink('link-224', 'getArray', 'link-224');">getArray</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">:</tt> </tt>
<a name="L510"></a><tt class="py-lineno"> 510</tt>  <tt class="py-line">                <tt class="py-name">value</tt><tt class="py-op">=</tt><tt id="link-225" class="py-name"><a title="p4vasp.Structure.AtomtypesRecord
p4vasp.cStructure.AtomtypesRecord" class="py-name" href="#" onclick="return doclink('link-225', 'AtomtypesRecord', 'link-9');">AtomtypesRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">)</tt> </tt>
<a name="L511"></a><tt class="py-lineno"> 511</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">[</tt><tt id="link-226" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-226', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt><tt class="py-op">.</tt><tt id="link-227" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-227', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L512"></a><tt class="py-lineno"> 512</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L513"></a><tt class="py-lineno"> 513</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">[</tt><tt id="link-228" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-228', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">value</tt> </tt>
</div><a name="L514"></a><tt class="py-lineno"> 514</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.allocate"></a><div id="AtomInfo.allocate-def"><a name="L515"></a><tt class="py-lineno"> 515</tt> <a class="py-toggle" href="#" id="AtomInfo.allocate-toggle" onclick="return toggle('AtomInfo.allocate');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#allocate">allocate</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.allocate-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.allocate-expanded"><a name="L516"></a><tt class="py-lineno"> 516</tt>  <tt class="py-line">        <tt class="py-docstring">"""Allocate space for *i* number of fields. This erases all data."""</tt> </tt>
<a name="L517"></a><tt class="py-lineno"> 517</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-229" class="py-name"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-229', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-230" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-230', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L518"></a><tt class="py-lineno"> 518</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.append"></a><div id="AtomInfo.append-def"><a name="L519"></a><tt class="py-lineno"> 519</tt> <a class="py-toggle" href="#" id="AtomInfo.append-toggle" onclick="return toggle('AtomInfo.append');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#append">append</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">value</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.append-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.append-expanded"><a name="L520"></a><tt class="py-lineno"> 520</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.atomtypes.append()* .</tt> </tt>
<a name="L521"></a><tt class="py-lineno"> 521</tt>  <tt class="py-line"><tt class="py-docstring">    The *getRecord()* is applied to *ArrayRecord* *value* before storing.</tt> </tt>
<a name="L522"></a><tt class="py-lineno"> 522</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L523"></a><tt class="py-lineno"> 523</tt>  <tt class="py-line">        <tt class="py-name">ar</tt> </tt>
<a name="L524"></a><tt class="py-lineno"> 524</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">,</tt><tt id="link-231" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-231', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L525"></a><tt class="py-lineno"> 525</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-232" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-232', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">.</tt><tt id="link-233" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-233', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L526"></a><tt class="py-lineno"> 526</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L527"></a><tt class="py-lineno"> 527</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-234" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-234', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">value</tt><tt class="py-op">)</tt> </tt>
</div><a name="L528"></a><tt class="py-lineno"> 528</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.appendEmpty"></a><div id="AtomInfo.appendEmpty-def"><a name="L529"></a><tt class="py-lineno"> 529</tt> <a class="py-toggle" href="#" id="AtomInfo.appendEmpty-toggle" onclick="return toggle('AtomInfo.appendEmpty');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#appendEmpty">appendEmpty</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.appendEmpty-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.appendEmpty-expanded"><a name="L530"></a><tt class="py-lineno"> 530</tt>  <tt class="py-line">        <tt class="py-docstring">"""Creates an empty record at the end of the table and returns it back.</tt> </tt>
<a name="L531"></a><tt class="py-lineno"> 531</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L532"></a><tt class="py-lineno"> 532</tt>  <tt class="py-line">        <tt class="py-name">ar</tt><tt class="py-op">=</tt><tt id="link-235" class="py-name"><a title="p4vasp.Array.ArrayRecord" class="py-name" href="#" onclick="return doclink('link-235', 'ArrayRecord', 'link-10');">ArrayRecord</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">)</tt> </tt>
<a name="L533"></a><tt class="py-lineno"> 533</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-236" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-236', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">ar</tt><tt class="py-op">)</tt> </tt>
<a name="L534"></a><tt class="py-lineno"> 534</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">ar</tt> </tt>
</div><a name="L535"></a><tt class="py-lineno"> 535</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.extend"></a><div id="AtomInfo.extend-def"><a name="L536"></a><tt class="py-lineno"> 536</tt> <a class="py-toggle" href="#" id="AtomInfo.extend-toggle" onclick="return toggle('AtomInfo.extend');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#extend">extend</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">l</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.extend-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.extend-expanded"><a name="L537"></a><tt class="py-lineno"> 537</tt>  <tt class="py-line">        <tt class="py-docstring">"Calls *self.append()* for every element of *l* ."</tt> </tt>
<a name="L538"></a><tt class="py-lineno"> 538</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">l</tt><tt class="py-op">:</tt> </tt>
<a name="L539"></a><tt class="py-lineno"> 539</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-237" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-237', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt> </tt>
</div><a name="L540"></a><tt class="py-lineno"> 540</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.getRecordForElement"></a><div id="AtomInfo.getRecordForElement-def"><a name="L541"></a><tt class="py-lineno"> 541</tt> <a class="py-toggle" href="#" id="AtomInfo.getRecordForElement-toggle" onclick="return toggle('AtomInfo.getRecordForElement');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#getRecordForElement">getRecordForElement</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.getRecordForElement-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.getRecordForElement-expanded"><a name="L542"></a><tt class="py-lineno"> 542</tt>  <tt class="py-line">        <tt class="py-docstring">"Get record with *element* = *x* ."</tt> </tt>
<a name="L543"></a><tt class="py-lineno"> 543</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-238" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForElement
p4vasp.Structure.AtomtypesArray.getRecordForElement" class="py-name" href="#" onclick="return doclink('link-238', 'getRecordForElement', 'link-83');">getRecordForElement</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt> </tt>
</div><a name="L544"></a><tt class="py-lineno"> 544</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.getRecordForElementSafe"></a><div id="AtomInfo.getRecordForElementSafe-def"><a name="L545"></a><tt class="py-lineno"> 545</tt> <a class="py-toggle" href="#" id="AtomInfo.getRecordForElementSafe-toggle" onclick="return toggle('AtomInfo.getRecordForElementSafe');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#getRecordForElementSafe">getRecordForElementSafe</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-param">m</tt><tt class="py-op">=</tt><tt class="py-op">-</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.getRecordForElementSafe-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.getRecordForElementSafe-expanded"><a name="L546"></a><tt class="py-lineno"> 546</tt>  <tt class="py-line">        <tt class="py-docstring">"Get record with *element* = *x* ."</tt> </tt>
<a name="L547"></a><tt class="py-lineno"> 547</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-239" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForElementSafe
p4vasp.Structure.AtomtypesArray.getRecordForElementSafe" class="py-name" href="#" onclick="return doclink('link-239', 'getRecordForElementSafe', 'link-125');">getRecordForElementSafe</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">,</tt><tt id="link-240" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-240', 'i', 'link-58');">i</a></tt><tt class="py-op">,</tt><tt id="link-241" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-241', 'm', 'link-84');">m</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="AtomInfo.removeRecordsWithZeroAtomspertype"></a><div id="AtomInfo.removeRecordsWithZeroAtomspertype-def"><a name="L548"></a><tt class="py-lineno"> 548</tt> <a class="py-toggle" href="#" id="AtomInfo.removeRecordsWithZeroAtomspertype-toggle" onclick="return toggle('AtomInfo.removeRecordsWithZeroAtomspertype');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#removeRecordsWithZeroAtomspertype">removeRecordsWithZeroAtomspertype</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.removeRecordsWithZeroAtomspertype-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.removeRecordsWithZeroAtomspertype-expanded"><a name="L549"></a><tt class="py-lineno"> 549</tt>  <tt class="py-line">        <tt class="py-docstring">"Removes records with atomspertype==0."</tt> </tt>
<a name="L550"></a><tt class="py-lineno"> 550</tt>  <tt class="py-line">        <tt class="py-name">index</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-242" class="py-name"><a title="p4vasp.Array.Array.fieldIndex" class="py-name" href="#" onclick="return doclink('link-242', 'fieldIndex', 'link-15');">fieldIndex</a></tt><tt class="py-op">(</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">)</tt> </tt>
<a name="L551"></a><tt class="py-lineno"> 551</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">index</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L552"></a><tt class="py-lineno"> 552</tt>  <tt class="py-line">            <tt id="link-243" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-243', 'i', 'link-58');">i</a></tt><tt class="py-op">=</tt><tt class="py-number">0</tt> </tt>
<a name="L553"></a><tt class="py-lineno"> 553</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt> </tt>
<a name="L554"></a><tt class="py-lineno"> 554</tt>  <tt class="py-line">            <tt class="py-keyword">while</tt> <tt id="link-244" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-244', 'i', 'link-58');">i</a></tt><tt class="py-op">&lt;</tt><tt id="link-245" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-245', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L555"></a><tt class="py-lineno"> 555</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-246" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-246', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">index</tt><tt class="py-op">]</tt><tt class="py-op">:</tt> </tt>
<a name="L556"></a><tt class="py-lineno"> 556</tt>  <tt class="py-line">                    <tt id="link-247" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-247', 'i', 'link-58');">i</a></tt><tt class="py-op">+=</tt><tt class="py-number">1</tt> </tt>
<a name="L557"></a><tt class="py-lineno"> 557</tt>  <tt class="py-line">                <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L558"></a><tt class="py-lineno"> 558</tt>  <tt class="py-line">                    <tt class="py-keyword">del</tt> <tt class="py-name">a</tt><tt class="py-op">[</tt><tt id="link-248" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-248', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L559"></a><tt class="py-lineno"> 559</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.fillAttributesWithTable"></a><div id="AtomInfo.fillAttributesWithTable-def"><a name="L560"></a><tt class="py-lineno"> 560</tt> <a class="py-toggle" href="#" id="AtomInfo.fillAttributesWithTable-toggle" onclick="return toggle('AtomInfo.fillAttributesWithTable');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#fillAttributesWithTable">fillAttributesWithTable</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">table</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.fillAttributesWithTable-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.fillAttributesWithTable-expanded"><a name="L561"></a><tt class="py-lineno"> 561</tt>  <tt class="py-line">        <tt class="py-docstring">"""</tt> </tt>
<a name="L562"></a><tt class="py-lineno"> 562</tt>  <tt class="py-line"><tt class="py-docstring">    Fills array with following attributes:</tt> </tt>
<a name="L563"></a><tt class="py-lineno"> 563</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L564"></a><tt class="py-lineno"> 564</tt>  <tt class="py-line"><tt class="py-docstring">      * mass</tt> </tt>
<a name="L565"></a><tt class="py-lineno"> 565</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L566"></a><tt class="py-lineno"> 566</tt>  <tt class="py-line"><tt class="py-docstring">      * radius</tt> </tt>
<a name="L567"></a><tt class="py-lineno"> 567</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L568"></a><tt class="py-lineno"> 568</tt>  <tt class="py-line"><tt class="py-docstring">      * covalent</tt> </tt>
<a name="L569"></a><tt class="py-lineno"> 569</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L570"></a><tt class="py-lineno"> 570</tt>  <tt class="py-line"><tt class="py-docstring">      * red</tt> </tt>
<a name="L571"></a><tt class="py-lineno"> 571</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L572"></a><tt class="py-lineno"> 572</tt>  <tt class="py-line"><tt class="py-docstring">      * green</tt> </tt>
<a name="L573"></a><tt class="py-lineno"> 573</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L574"></a><tt class="py-lineno"> 574</tt>  <tt class="py-line"><tt class="py-docstring">      * blue</tt> </tt>
<a name="L575"></a><tt class="py-lineno"> 575</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L576"></a><tt class="py-lineno"> 576</tt>  <tt class="py-line"><tt class="py-docstring">    Table must be an AtomInfo or AtomtypesArray and it must contain</tt> </tt>
<a name="L577"></a><tt class="py-lineno"> 577</tt>  <tt class="py-line"><tt class="py-docstring">    all those attributes.</tt> </tt>
<a name="L578"></a><tt class="py-lineno"> 578</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L579"></a><tt class="py-lineno"> 579</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt><tt class="py-op">.</tt><tt id="link-249" class="py-name" targets="Method p4vasp.Structure.AtomInfo.fillAttributesWithTable()=p4vasp.Structure.AtomInfo-class.html#fillAttributesWithTable,Method p4vasp.Structure.AtomtypesArray.fillAttributesWithTable()=p4vasp.Structure.AtomtypesArray-class.html#fillAttributesWithTable,Method p4vasp.cStructure.AtomInfo.fillAttributesWithTable()=p4vasp.cStructure.AtomInfo-class.html#fillAttributesWithTable"><a title="p4vasp.Structure.AtomInfo.fillAttributesWithTable
p4vasp.Structure.AtomtypesArray.fillAttributesWithTable
p4vasp.cStructure.AtomInfo.fillAttributesWithTable" class="py-name" href="#" onclick="return doclink('link-249', 'fillAttributesWithTable', 'link-249');">fillAttributesWithTable</a></tt><tt class="py-op">(</tt><tt class="py-name">table</tt><tt class="py-op">)</tt> </tt>
</div><a name="L580"></a><tt class="py-lineno"> 580</tt>  <tt class="py-line"> </tt>
<a name="AtomInfo.updateAttributes"></a><div id="AtomInfo.updateAttributes-def"><a name="L581"></a><tt class="py-lineno"> 581</tt> <a class="py-toggle" href="#" id="AtomInfo.updateAttributes-toggle" onclick="return toggle('AtomInfo.updateAttributes');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.AtomInfo-class.html#updateAttributes">updateAttributes</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">table</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="AtomInfo.updateAttributes-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="AtomInfo.updateAttributes-expanded"><a name="L582"></a><tt class="py-lineno"> 582</tt>  <tt class="py-line">        <tt class="py-docstring">"""</tt> </tt>
<a name="L583"></a><tt class="py-lineno"> 583</tt>  <tt class="py-line"><tt class="py-docstring">    Fills array with following attributes:</tt> </tt>
<a name="L584"></a><tt class="py-lineno"> 584</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L585"></a><tt class="py-lineno"> 585</tt>  <tt class="py-line"><tt class="py-docstring">      * mass</tt> </tt>
<a name="L586"></a><tt class="py-lineno"> 586</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L587"></a><tt class="py-lineno"> 587</tt>  <tt class="py-line"><tt class="py-docstring">      * radius</tt> </tt>
<a name="L588"></a><tt class="py-lineno"> 588</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L589"></a><tt class="py-lineno"> 589</tt>  <tt class="py-line"><tt class="py-docstring">      * covalent</tt> </tt>
<a name="L590"></a><tt class="py-lineno"> 590</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L591"></a><tt class="py-lineno"> 591</tt>  <tt class="py-line"><tt class="py-docstring">      * red</tt> </tt>
<a name="L592"></a><tt class="py-lineno"> 592</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L593"></a><tt class="py-lineno"> 593</tt>  <tt class="py-line"><tt class="py-docstring">      * green</tt> </tt>
<a name="L594"></a><tt class="py-lineno"> 594</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L595"></a><tt class="py-lineno"> 595</tt>  <tt class="py-line"><tt class="py-docstring">      * blue</tt> </tt>
<a name="L596"></a><tt class="py-lineno"> 596</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L597"></a><tt class="py-lineno"> 597</tt>  <tt class="py-line"><tt class="py-docstring">    Table must be an AtomInfo or AtomtypesArray and it must contain</tt> </tt>
<a name="L598"></a><tt class="py-lineno"> 598</tt>  <tt class="py-line"><tt class="py-docstring">    all those attributes.</tt> </tt>
<a name="L599"></a><tt class="py-lineno"> 599</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L600"></a><tt class="py-lineno"> 600</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomtypes</tt> </tt>
<a name="L601"></a><tt class="py-lineno"> 601</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"mass"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L602"></a><tt class="py-lineno"> 602</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-250" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-250', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"mass"</tt><tt class="py-op">,</tt>    <tt id="link-251" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-251', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%8.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L603"></a><tt class="py-lineno"> 603</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"radius"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L604"></a><tt class="py-lineno"> 604</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-252" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-252', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"radius"</tt><tt class="py-op">,</tt>  <tt id="link-253" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-253', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L605"></a><tt class="py-lineno"> 605</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"covalent"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L606"></a><tt class="py-lineno"> 606</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-254" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-254', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"covalent"</tt><tt class="py-op">,</tt><tt id="link-255" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-255', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L607"></a><tt class="py-lineno"> 607</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"red"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L608"></a><tt class="py-lineno"> 608</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-256" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-256', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"red"</tt><tt class="py-op">,</tt>     <tt id="link-257" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-257', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L609"></a><tt class="py-lineno"> 609</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"green"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L610"></a><tt class="py-lineno"> 610</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-258" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-258', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"green"</tt><tt class="py-op">,</tt>   <tt id="link-259" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-259', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L611"></a><tt class="py-lineno"> 611</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-string">"blue"</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">a</tt><tt class="py-op">.</tt><tt class="py-name">field</tt><tt class="py-op">:</tt> </tt>
<a name="L612"></a><tt class="py-lineno"> 612</tt>  <tt class="py-line">            <tt class="py-name">a</tt><tt class="py-op">.</tt><tt id="link-260" class="py-name"><a title="p4vasp.Array.Array.addField" class="py-name" href="#" onclick="return doclink('link-260', 'addField', 'link-109');">addField</a></tt><tt class="py-op">(</tt><tt class="py-string">"blue"</tt><tt class="py-op">,</tt>    <tt id="link-261" class="py-name"><a title="p4vasp.Array.FLOAT_TYPE
p4vasp.Dictionary.FLOAT_TYPE
p4vasp.FLOAT_TYPE
p4vasp.GraphCanvas.FLOAT_TYPE
p4vasp.GraphPM.FLOAT_TYPE
p4vasp.Property.FLOAT_TYPE
p4vasp.Structure.FLOAT_TYPE
p4vasp.graph.FLOAT_TYPE
p4vasp.repository.FLOAT_TYPE
p4vasp.util.FLOAT_TYPE" class="py-name" href="#" onclick="return doclink('link-261', 'FLOAT_TYPE', 'link-49');">FLOAT_TYPE</a></tt><tt class="py-op">,</tt><tt class="py-name">format</tt><tt class="py-op">=</tt><tt class="py-string">"%6.4f"</tt><tt class="py-op">,</tt><tt class="py-name">value</tt><tt class="py-op">=</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt> </tt>
<a name="L613"></a><tt class="py-lineno"> 613</tt>  <tt class="py-line"> </tt>
<a name="L614"></a><tt class="py-lineno"> 614</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-262" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-262', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-263" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-263', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">table</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L615"></a><tt class="py-lineno"> 615</tt>  <tt class="py-line">            <tt class="py-name">dt</tt><tt class="py-op">=</tt><tt class="py-name">table</tt><tt class="py-op">.</tt><tt id="link-264" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-264', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-265" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-265', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L616"></a><tt class="py-lineno"> 616</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-266" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForElement
p4vasp.Structure.AtomtypesArray.getRecordForElement" class="py-name" href="#" onclick="return doclink('link-266', 'getRecordForElement', 'link-83');">getRecordForElement</a></tt><tt class="py-op">(</tt><tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-267" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-267', 'element', 'link-126');">element</a></tt><tt class="py-op">)</tt> </tt>
<a name="L617"></a><tt class="py-lineno"> 617</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">dr</tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L618"></a><tt class="py-lineno"> 618</tt>  <tt class="py-line">                <tt class="py-name">dr</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-268" class="py-name" targets="Method p4vasp.Structure.AtomInfo.appendEmpty()=p4vasp.Structure.AtomInfo-class.html#appendEmpty"><a title="p4vasp.Structure.AtomInfo.appendEmpty" class="py-name" href="#" onclick="return doclink('link-268', 'appendEmpty', 'link-268');">appendEmpty</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L619"></a><tt class="py-lineno"> 619</tt>  <tt class="py-line">                <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-269" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-269', 'element', 'link-126');">element</a></tt><tt class="py-op">=</tt><tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-270" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-270', 'element', 'link-126');">element</a></tt> </tt>
<a name="L620"></a><tt class="py-lineno"> 620</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-271" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.mass" class="py-name" href="#" onclick="return doclink('link-271', 'mass', 'link-30');">mass</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-272" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.mass" class="py-name" href="#" onclick="return doclink('link-272', 'mass', 'link-30');">mass</a></tt> </tt>
<a name="L621"></a><tt class="py-lineno"> 621</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-273" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.radius" class="py-name" href="#" onclick="return doclink('link-273', 'radius', 'link-31');">radius</a></tt>   <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-274" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.radius" class="py-name" href="#" onclick="return doclink('link-274', 'radius', 'link-31');">radius</a></tt> </tt>
<a name="L622"></a><tt class="py-lineno"> 622</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-275" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.covalent" class="py-name" href="#" onclick="return doclink('link-275', 'covalent', 'link-32');">covalent</a></tt> <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-276" class="py-name"><a title="p4vasp.Structure.DefaultAtomtypesRecord.covalent" class="py-name" href="#" onclick="return doclink('link-276', 'covalent', 'link-32');">covalent</a></tt> </tt>
<a name="L623"></a><tt class="py-lineno"> 623</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-277" class="py-name"><a title="p4vasp.GraphCanvas.red
p4vasp.GraphPM.red
p4vasp.Structure.DefaultAtomtypesRecord.red
p4vasp.graph.red" class="py-name" href="#" onclick="return doclink('link-277', 'red', 'link-33');">red</a></tt>      <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-278" class="py-name"><a title="p4vasp.GraphCanvas.red
p4vasp.GraphPM.red
p4vasp.Structure.DefaultAtomtypesRecord.red
p4vasp.graph.red" class="py-name" href="#" onclick="return doclink('link-278', 'red', 'link-33');">red</a></tt> </tt>
<a name="L624"></a><tt class="py-lineno"> 624</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-279" class="py-name"><a title="p4vasp.GraphCanvas.green
p4vasp.GraphPM.green
p4vasp.Structure.DefaultAtomtypesRecord.green
p4vasp.graph.green" class="py-name" href="#" onclick="return doclink('link-279', 'green', 'link-34');">green</a></tt>    <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-280" class="py-name"><a title="p4vasp.GraphCanvas.green
p4vasp.GraphPM.green
p4vasp.Structure.DefaultAtomtypesRecord.green
p4vasp.graph.green" class="py-name" href="#" onclick="return doclink('link-280', 'green', 'link-34');">green</a></tt> </tt>
<a name="L625"></a><tt class="py-lineno"> 625</tt>  <tt class="py-line">            <tt class="py-name">dr</tt><tt class="py-op">.</tt><tt id="link-281" class="py-name"><a title="p4vasp.GraphCanvas.blue
p4vasp.GraphPM.blue
p4vasp.Structure.DefaultAtomtypesRecord.blue
p4vasp.graph.blue" class="py-name" href="#" onclick="return doclink('link-281', 'blue', 'link-35');">blue</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">dt</tt><tt class="py-op">.</tt><tt id="link-282" class="py-name"><a title="p4vasp.GraphCanvas.blue
p4vasp.GraphPM.blue
p4vasp.Structure.DefaultAtomtypesRecord.blue
p4vasp.graph.blue" class="py-name" href="#" onclick="return doclink('link-282', 'blue', 'link-35');">blue</a></tt> </tt>
</div></div><a name="L626"></a><tt class="py-lineno"> 626</tt>  <tt class="py-line"> </tt>
<a name="Structure"></a><div id="Structure-def"><a name="L627"></a><tt class="py-lineno"> 627</tt> <a class="py-toggle" href="#" id="Structure-toggle" onclick="return toggle('Structure');">-</a><tt class="py-line"><tt class="py-keyword">class</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html">Structure</a><tt class="py-op">(</tt><tt class="py-base-class">ToXMLHelper</tt><tt class="py-op">,</tt><tt class="py-base-class">Parseable</tt><tt class="py-op">,</tt><tt class="py-base-class">ToString</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure-collapsed" style="display:none;" pad="++++" indent="++++"></div><div id="Structure-expanded"><a name="L628"></a><tt class="py-lineno"> 628</tt>  <tt class="py-line">    <tt class="py-docstring">"""This class can be used for keeping and manipulating the structural data.</tt> </tt>
<a name="L629"></a><tt class="py-lineno"> 629</tt>  <tt class="py-line"><tt class="py-docstring">  It can be read (and written) as a xml node as well as a POSCAR file.</tt> </tt>
<a name="L630"></a><tt class="py-lineno"> 630</tt>  <tt class="py-line"><tt class="py-docstring">  Thus it can be used to convert between the xml representation and classical POSCAR files.</tt> </tt>
<a name="L631"></a><tt class="py-lineno"> 631</tt>  <tt class="py-line"><tt class="py-docstring">  Different transformation routines are defined here for cartheian/direct conversion,</tt> </tt>
<a name="L632"></a><tt class="py-lineno"> 632</tt>  <tt class="py-line"><tt class="py-docstring">  scaling, replication and so on.</tt> </tt>
<a name="L633"></a><tt class="py-lineno"> 633</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L634"></a><tt class="py-lineno"> 634</tt>  <tt class="py-line"><tt class="py-docstring">  *Structure* can be treated as an array containing vectors ( *Vector* )</tt> </tt>
<a name="L635"></a><tt class="py-lineno"> 635</tt>  <tt class="py-line"><tt class="py-docstring">  with coordinates.</tt> </tt>
<a name="L636"></a><tt class="py-lineno"> 636</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L637"></a><tt class="py-lineno"> 637</tt>  <tt class="py-line"><tt class="py-docstring">  Limitations:</tt> </tt>
<a name="L638"></a><tt class="py-lineno"> 638</tt>  <tt class="py-line"><tt class="py-docstring">  the scaling factors in POSCAR file are not implemented yet correctly.</tt> </tt>
<a name="L639"></a><tt class="py-lineno"> 639</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="Structure.__init__"></a><div id="Structure.__init__-def"><a name="L640"></a><tt class="py-lineno"> 640</tt> <a class="py-toggle" href="#" id="Structure.__init__-toggle" onclick="return toggle('Structure.__init__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__init__">__init__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">elem</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__init__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__init__-expanded"><a name="L641"></a><tt class="py-lineno"> 641</tt>  <tt class="py-line">        <tt class="py-docstring">"""Create *Structure* .</tt> </tt>
<a name="L642"></a><tt class="py-lineno"> 642</tt>  <tt class="py-line"><tt class="py-docstring">    The *elem* parameter can be a xml element node, a file object containing POSCAR,  a path to a POSCAR</tt> </tt>
<a name="L643"></a><tt class="py-lineno"> 643</tt>  <tt class="py-line"><tt class="py-docstring">    or a Structure object.</tt> </tt>
<a name="L644"></a><tt class="py-lineno"> 644</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L645"></a><tt class="py-lineno"> 645</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt>        <tt class="py-op">=</tt> <tt id="link-283" class="py-name"><a title="p4vasp.Structure.AtomInfo
p4vasp.cStructure.AtomInfo" class="py-name" href="#" onclick="return doclink('link-283', 'AtomInfo', 'link-152');">AtomInfo</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L646"></a><tt class="py-lineno"> 646</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt>       <tt class="py-op">=</tt> <tt id="link-284" class="py-name" targets="Class p4vasp.Array.VArray=p4vasp.Array.VArray-class.html"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-284', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt id="link-285" class="py-name" targets="Class p4vasp.cmatrix.Vector=p4vasp.cmatrix.Vector-class.html,Class p4vasp.matrix.Vector=p4vasp.matrix.Vector-class.html"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-285', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">1.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-286" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-286', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">1.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-287" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-287', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">1.0</tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L647"></a><tt class="py-lineno"> 647</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-288" class="py-name" targets="Method p4vasp.Structure.Structure.updateRecipBasis()=p4vasp.Structure.Structure-class.html#updateRecipBasis,Method p4vasp.cStructure.Structure.updateRecipBasis()=p4vasp.cStructure.Structure-class.html#updateRecipBasis"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-288', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L648"></a><tt class="py-lineno"> 648</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt>   <tt class="py-op">=</tt> <tt id="link-289" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-289', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-290" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-290', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L649"></a><tt class="py-lineno"> 649</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt>   <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L650"></a><tt class="py-lineno"> 650</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L651"></a><tt class="py-lineno"> 651</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt>     <tt class="py-op">=</tt> <tt class="py-string">""</tt> </tt>
<a name="L652"></a><tt class="py-lineno"> 652</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-291" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-291', 'name', 'link-41');">name</a></tt>        <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L653"></a><tt class="py-lineno"> 653</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt>     <tt class="py-op">=</tt> <tt class="py-op">[</tt><tt class="py-number">1.0</tt><tt class="py-op">]</tt> </tt>
<a name="L654"></a><tt class="py-lineno"> 654</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt id="link-292" class="py-name"><a title="p4vasp.GraphCanvas.StringTypes
p4vasp.GraphPM.StringTypes
p4vasp.Structure.StringTypes
p4vasp.cmatrix.StringTypes
p4vasp.matrix.StringTypes
p4vasp.paint3d.ColladaPaint3D.StringTypes
p4vasp.paint3d.MeshTools.StringTypes
p4vasp.paint3d.OpenGLPaint3D.StringTypes" class="py-name" href="#" onclick="return doclink('link-292', 'StringTypes', 'link-101');">StringTypes</a></tt><tt class="py-op">)</tt> <tt class="py-keyword">or</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">)</tt> <tt class="py-keyword">is</tt> <tt class="py-name">FileType</tt><tt class="py-op">:</tt> </tt>
<a name="L655"></a><tt class="py-lineno"> 655</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-293" class="py-name" targets="Method p4vasp.Dictionary.Incar.read()=p4vasp.Dictionary.Incar-class.html#read,Method p4vasp.GraphPM.GraphProperty.read()=p4vasp.GraphPM.GraphProperty-class.html#read,Method p4vasp.Property.Property.read()=p4vasp.Property.Property-class.html#read,Method p4vasp.Structure.Structure.read()=p4vasp.Structure.Structure-class.html#read,Method p4vasp.cStructure.Structure.read()=p4vasp.cStructure.Structure-class.html#read,Method p4vasp.util.Parseable.read()=p4vasp.util.Parseable-class.html#read"><a title="p4vasp.Dictionary.Incar.read
p4vasp.GraphPM.GraphProperty.read
p4vasp.Property.Property.read
p4vasp.Structure.Structure.read
p4vasp.cStructure.Structure.read
p4vasp.util.Parseable.read" class="py-name" href="#" onclick="return doclink('link-293', 'read', 'link-293');">read</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">)</tt> </tt>
<a name="L656"></a><tt class="py-lineno"> 656</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt id="link-294" class="py-name" targets="Module p4vasp.Structure=p4vasp.Structure-module.html,Class p4vasp.Structure.Structure=p4vasp.Structure.Structure-class.html,Class p4vasp.cStructure.Structure=p4vasp.cStructure.Structure-class.html"><a title="p4vasp.Structure
p4vasp.Structure.Structure
p4vasp.cStructure.Structure" class="py-name" href="#" onclick="return doclink('link-294', 'Structure', 'link-294');">Structure</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L657"></a><tt class="py-lineno"> 657</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-295" class="py-name" targets="Method p4vasp.Structure.Structure.setStructure()=p4vasp.Structure.Structure-class.html#setStructure,Method p4vasp.StructureWindow.StructureWindow.setStructure()=p4vasp.StructureWindow.StructureWindow-class.html#setStructure,Method p4vasp.applet.BuilderApplet.StructureTreeModel.setStructure()=p4vasp.applet.BuilderApplet.StructureTreeModel-class.html#setStructure,Method p4vasp.applet.STMWindowApplet.STMWindowApplet.setStructure()=p4vasp.applet.STMWindowApplet.STMWindowApplet-class.html#setStructure,Method p4vasp.applet.StructureApplet.StructureApplet.setStructure()=p4vasp.applet.StructureApplet.StructureApplet-class.html#setStructure,Method p4vasp.applet.StructureWindowApplet.StructureWindowApplet.setStructure()=p4vasp.applet.StructureWindowApplet.StructureWindowApplet-class.html#setStructure,Method p4vasp.cStructure.Structure.setStructure()=p4vasp.cStructure.Structure-class.html#setStructure"><a title="p4vasp.Structure.Structure.setStructure
p4vasp.StructureWindow.StructureWindow.setStructure
p4vasp.applet.BuilderApplet.StructureTreeModel.setStructure
p4vasp.applet.STMWindowApplet.STMWindowApplet.setStructure
p4vasp.applet.StructureApplet.StructureApplet.setStructure
p4vasp.applet.StructureWindowApplet.StructureWindowApplet.setStructure
p4vasp.cStructure.Structure.setStructure" class="py-name" href="#" onclick="return doclink('link-295', 'setStructure', 'link-295');">setStructure</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">)</tt> </tt>
<a name="L658"></a><tt class="py-lineno"> 658</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">elem</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L659"></a><tt class="py-lineno"> 659</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-296" class="py-name"><a title="p4vasp.Array.Array.readFromNode
p4vasp.Array.VArray.readFromNode
p4vasp.Dictionary.Dictionary.readFromNode
p4vasp.Dictionary.Incar.readFromNode
p4vasp.Dictionary.StructuredDictionary.readFromNode
p4vasp.Structure.AtomInfo.readFromNode
p4vasp.Structure.Structure.readFromNode
p4vasp.SystemPM.KpointGeneration.readFromNode
p4vasp.SystemPM.Kpoints.readFromNode
p4vasp.cStructure.AtomInfo.readFromNode
p4vasp.cStructure.Structure.readFromNode" class="py-name" href="#" onclick="return doclink('link-296', 'readFromNode', 'link-149');">readFromNode</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">)</tt> </tt>
</div><a name="L660"></a><tt class="py-lineno"> 660</tt>  <tt class="py-line"> </tt>
<a name="Structure.readFromNode"></a><div id="Structure.readFromNode-def"><a name="L661"></a><tt class="py-lineno"> 661</tt> <a class="py-toggle" href="#" id="Structure.readFromNode-toggle" onclick="return toggle('Structure.readFromNode');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#readFromNode">readFromNode</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">elem</tt><tt class="py-op">,</tt><tt class="py-param">atominfo</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.readFromNode-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.readFromNode-expanded"><a name="L662"></a><tt class="py-lineno"> 662</tt>  <tt class="py-line">        <tt class="py-docstring">"""Read the *Structure* from a xml element node;</tt> </tt>
<a name="L663"></a><tt class="py-lineno"> 663</tt>  <tt class="py-line"><tt class="py-docstring">        *elem* is the source DOM element,</tt> </tt>
<a name="L664"></a><tt class="py-lineno"> 664</tt>  <tt class="py-line"><tt class="py-docstring">        *atominfo* can contain the AtomInfo instance, that will be stored in Structure.info.</tt> </tt>
<a name="L665"></a><tt class="py-lineno"> 665</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L666"></a><tt class="py-lineno"> 666</tt>  <tt class="py-line"><tt class="py-docstring">        If *atominfo* is *0* or missing, parent nodes of *elem* are searched for</tt> </tt>
<a name="L667"></a><tt class="py-lineno"> 667</tt>  <tt class="py-line"><tt class="py-docstring">        AtomInfo records and it is read automatically.</tt> </tt>
<a name="L668"></a><tt class="py-lineno"> 668</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L669"></a><tt class="py-lineno"> 669</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-297" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-297', 'element', 'link-126');">element</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">elem</tt> </tt>
<a name="L670"></a><tt class="py-lineno"> 670</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L671"></a><tt class="py-lineno"> 671</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-name">elem</tt><tt class="py-op">.</tt><tt id="link-298" class="py-name" targets="Method p4vasp.ODPdom.Element.getAttribute()=p4vasp.ODPdom.Element-class.html#getAttribute"><a title="p4vasp.ODPdom.Element.getAttribute" class="py-name" href="#" onclick="return doclink('link-298', 'getAttribute', 'link-298');">getAttribute</a></tt><tt class="py-op">(</tt><tt class="py-string">"coordinates"</tt><tt class="py-op">)</tt> </tt>
<a name="L672"></a><tt class="py-lineno"> 672</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt> <tt class="py-name">AttributeError</tt><tt class="py-op">:</tt> </tt>
<a name="L673"></a><tt class="py-lineno"> 673</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L674"></a><tt class="py-lineno"> 674</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L675"></a><tt class="py-lineno"> 675</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-299" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-299', 'name', 'link-41');">name</a></tt>        <tt class="py-op">=</tt> <tt class="py-name">elem</tt><tt class="py-op">.</tt><tt class="py-name">getAtrribute</tt><tt class="py-op">(</tt><tt class="py-string">"name"</tt><tt class="py-op">)</tt> </tt>
<a name="L676"></a><tt class="py-lineno"> 676</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt> <tt class="py-name">AttributeError</tt><tt class="py-op">:</tt> </tt>
<a name="L677"></a><tt class="py-lineno"> 677</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-300" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-300', 'name', 'link-41');">name</a></tt> <tt class="py-op">=</tt> <tt class="py-string">""</tt> </tt>
<a name="L678"></a><tt class="py-lineno"> 678</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">atominfo</tt><tt class="py-op">==</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L679"></a><tt class="py-lineno"> 679</tt>  <tt class="py-line">            <tt id="link-301" class="py-name" targets="Variable p4vasp.GraphCanvas.e=p4vasp.GraphCanvas-module.html#e,Variable p4vasp.GraphPM.e=p4vasp.GraphPM-module.html#e,Variable p4vasp.graph.e=p4vasp.graph-module.html#e,Variable p4vasp.paint3d.ColladaPaint3D.e=p4vasp.paint3d.ColladaPaint3D-module.html#e,Variable p4vasp.paint3d.MeshTools.e=p4vasp.paint3d.MeshTools-module.html#e,Variable p4vasp.paint3d.OpenGLPaint3D.e=p4vasp.paint3d.OpenGLPaint3D-module.html#e"><a title="p4vasp.GraphCanvas.e
p4vasp.GraphPM.e
p4vasp.graph.e
p4vasp.paint3d.ColladaPaint3D.e
p4vasp.paint3d.MeshTools.e
p4vasp.paint3d.OpenGLPaint3D.e" class="py-name" href="#" onclick="return doclink('link-301', 'e', 'link-301');">e</a></tt><tt class="py-op">=</tt><tt id="link-302" class="py-name" targets="Function p4vasp.util.getInheritedElementsByTagName()=p4vasp.util-module.html#getInheritedElementsByTagName"><a title="p4vasp.util.getInheritedElementsByTagName" class="py-name" href="#" onclick="return doclink('link-302', 'getInheritedElementsByTagName', 'link-302');">getInheritedElementsByTagName</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt class="py-string">"atominfo"</tt><tt class="py-op">)</tt> </tt>
<a name="L680"></a><tt class="py-lineno"> 680</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-303" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-303', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt id="link-304" class="py-name"><a title="p4vasp.GraphCanvas.e
p4vasp.GraphPM.e
p4vasp.graph.e
p4vasp.paint3d.ColladaPaint3D.e
p4vasp.paint3d.MeshTools.e
p4vasp.paint3d.OpenGLPaint3D.e" class="py-name" href="#" onclick="return doclink('link-304', 'e', 'link-301');">e</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L681"></a><tt class="py-lineno"> 681</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">=</tt><tt id="link-305" class="py-name"><a title="p4vasp.Structure.AtomInfo
p4vasp.cStructure.AtomInfo" class="py-name" href="#" onclick="return doclink('link-305', 'AtomInfo', 'link-152');">AtomInfo</a></tt><tt class="py-op">(</tt><tt id="link-306" class="py-name"><a title="p4vasp.GraphCanvas.e
p4vasp.GraphPM.e
p4vasp.graph.e
p4vasp.paint3d.ColladaPaint3D.e
p4vasp.paint3d.MeshTools.e
p4vasp.paint3d.OpenGLPaint3D.e" class="py-name" href="#" onclick="return doclink('link-306', 'e', 'link-301');">e</a></tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L682"></a><tt class="py-lineno"> 682</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L683"></a><tt class="py-lineno"> 683</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">=</tt><tt class="py-name">atominfo</tt> </tt>
<a name="L684"></a><tt class="py-lineno"> 684</tt>  <tt class="py-line"> </tt>
<a name="L685"></a><tt class="py-lineno"> 685</tt>  <tt class="py-line">        <tt class="py-name">crystal</tt><tt class="py-op">=</tt><tt class="py-name">elem</tt><tt class="py-op">.</tt><tt id="link-307" class="py-name"><a title="p4vasp.ODPdom.Document.getElementsByTagName
p4vasp.ODPdom.Element.getElementsByTagName" class="py-name" href="#" onclick="return doclink('link-307', 'getElementsByTagName', 'link-150');">getElementsByTagName</a></tt><tt class="py-op">(</tt><tt class="py-string">"crystal"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L686"></a><tt class="py-lineno"> 686</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt>       <tt class="py-op">=</tt> <tt id="link-308" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-308', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-name">crystal</tt><tt class="py-op">.</tt><tt id="link-309" class="py-name"><a title="p4vasp.ODPdom.Document.getElementsByTagName
p4vasp.ODPdom.Element.getElementsByTagName" class="py-name" href="#" onclick="return doclink('link-309', 'getElementsByTagName', 'link-150');">getElementsByTagName</a></tt><tt class="py-op">(</tt><tt class="py-string">"varray"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L687"></a><tt class="py-lineno"> 687</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">.</tt><tt id="link-310" class="py-name" targets="Method p4vasp.Array.VArray.convertToVector()=p4vasp.Array.VArray-class.html#convertToVector"><a title="p4vasp.Array.VArray.convertToVector" class="py-name" href="#" onclick="return doclink('link-310', 'convertToVector', 'link-310');">convertToVector</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L688"></a><tt class="py-lineno"> 688</tt>  <tt class="py-line"> </tt>
<a name="L689"></a><tt class="py-lineno"> 689</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L690"></a><tt class="py-lineno"> 690</tt>  <tt class="py-line">            <tt class="py-name">v</tt><tt class="py-op">=</tt><tt id="link-311" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-311', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L691"></a><tt class="py-lineno"> 691</tt>  <tt class="py-line">            <tt class="py-name">v</tt><tt class="py-op">.</tt><tt id="link-312" class="py-name" targets="Method p4vasp.Array.VArray.readFromNodeFast()=p4vasp.Array.VArray-class.html#readFromNodeFast"><a title="p4vasp.Array.VArray.readFromNodeFast" class="py-name" href="#" onclick="return doclink('link-312', 'readFromNodeFast', 'link-312');">readFromNodeFast</a></tt><tt class="py-op">(</tt><tt id="link-313" class="py-name"><a title="p4vasp.util.getChildrenByTagName" class="py-name" href="#" onclick="return doclink('link-313', 'getChildrenByTagName', 'link-159');">getChildrenByTagName</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt class="py-string">"varray"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L692"></a><tt class="py-lineno"> 692</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">=</tt><tt class="py-name">v</tt> </tt>
<a name="L693"></a><tt class="py-lineno"> 693</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L694"></a><tt class="py-lineno"> 694</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt>   <tt class="py-op">=</tt> <tt id="link-314" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-314', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-315" class="py-name"><a title="p4vasp.util.getChildrenByTagName" class="py-name" href="#" onclick="return doclink('link-315', 'getChildrenByTagName', 'link-159');">getChildrenByTagName</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt class="py-string">"varray"</tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L695"></a><tt class="py-lineno"> 695</tt>  <tt class="py-line"> </tt>
<a name="L696"></a><tt class="py-lineno"> 696</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-316" class="py-name"><a title="p4vasp.Array.VArray.convertToVector" class="py-name" href="#" onclick="return doclink('link-316', 'convertToVector', 'link-310');">convertToVector</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L697"></a><tt class="py-lineno"> 697</tt>  <tt class="py-line">        <tt class="py-name">s</tt><tt class="py-op">=</tt><tt id="link-317" class="py-name"><a title="p4vasp.util.getChildrenByTagName" class="py-name" href="#" onclick="return doclink('link-317', 'getChildrenByTagName', 'link-159');">getChildrenByTagName</a></tt><tt class="py-op">(</tt><tt class="py-name">elem</tt><tt class="py-op">,</tt><tt class="py-string">"varray"</tt><tt class="py-op">,</tt><tt id="link-318" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-318', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"selective"</tt><tt class="py-op">)</tt> </tt>
<a name="L698"></a><tt class="py-lineno"> 698</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-319" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-319', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L699"></a><tt class="py-lineno"> 699</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt id="link-320" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-320', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L700"></a><tt class="py-lineno"> 700</tt>  <tt class="py-line"> </tt>
<a name="Structure.read"></a><div id="Structure.read-def"><a name="L701"></a><tt class="py-lineno"> 701</tt> <a class="py-toggle" href="#" id="Structure.read-toggle" onclick="return toggle('Structure.read');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#read">read</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">=</tt><tt class="py-string">"POSCAR"</tt><tt class="py-op">,</tt><tt class="py-param">closeflag</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.read-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.read-expanded"><a name="L702"></a><tt class="py-lineno"> 702</tt>  <tt class="py-line">        <tt class="py-docstring">"""Read POSCAR from file *f* (file object or path).</tt> </tt>
<a name="L703"></a><tt class="py-lineno"> 703</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L704"></a><tt class="py-lineno"> 704</tt>  <tt class="py-line">        <tt class="py-keyword">import</tt> <tt class="py-name">re</tt> </tt>
<a name="L705"></a><tt class="py-lineno"> 705</tt>  <tt class="py-line"> </tt>
<a name="L706"></a><tt class="py-lineno"> 706</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">)</tt> <tt class="py-op">==</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L707"></a><tt class="py-lineno"> 707</tt>  <tt class="py-line">            <tt class="py-name">f</tt> <tt class="py-op">=</tt> <tt class="py-name">open</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt class="py-string">"r"</tt><tt class="py-op">)</tt> </tt>
<a name="L708"></a><tt class="py-lineno"> 708</tt>  <tt class="py-line">            <tt class="py-name">closeflag</tt> <tt class="py-op">=</tt> <tt class="py-number">1</tt> </tt>
<a name="L709"></a><tt class="py-lineno"> 709</tt>  <tt class="py-line"> </tt>
<a name="L710"></a><tt class="py-lineno"> 710</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-321" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-321', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"POSCAR"</tt> </tt>
<a name="L711"></a><tt class="py-lineno"> 711</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt>    <tt class="py-op">=</tt> <tt id="link-322" class="py-name" targets="Function p4vasp.util.removeNewline()=p4vasp.util-module.html#removeNewline"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-322', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L712"></a><tt class="py-lineno"> 712</tt>  <tt class="py-line">        <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt id="link-323" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-323', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L713"></a><tt class="py-lineno"> 713</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L714"></a><tt class="py-lineno"> 714</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt>    <tt class="py-op">=</tt> <tt class="py-name">map</tt><tt class="py-op">(</tt><tt id="link-324" class="py-name" targets="Class float=float-class.html"><a title="float" class="py-name" href="#" onclick="return doclink('link-324', 'float', 'link-324');">float</a></tt><tt class="py-op">,</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L715"></a><tt class="py-lineno"> 715</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L716"></a><tt class="py-lineno"> 716</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt id="link-325" class="py-name" targets="Class p4vasp.util.ParseException=p4vasp.util.ParseException-class.html"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-325', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Error reading scaling factor(s). ("%s")'</tt> <tt class="py-op">%</tt> <tt class="py-name">s</tt><tt class="py-op">)</tt> </tt>
<a name="L717"></a><tt class="py-lineno"> 717</tt>  <tt class="py-line"> </tt>
<a name="L718"></a><tt class="py-lineno"> 718</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-326" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-326', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L719"></a><tt class="py-lineno"> 719</tt>  <tt class="py-line">            <tt id="link-327" class="py-name" targets="Method p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line()=p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D-class.html#line,Method p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line()=p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D-class.html#line,Method p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line()=p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D-class.html#line,Method p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line()=p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D-class.html#line,Method p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line()=p4vasp.paint3d.Paint3DInterface.Paint3DInterface-class.html#line,Method p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line()=p4vasp.paint3d.Paint3DInterface.Paint3DRecorder-class.html#line,Method p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line()=p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D-class.html#line"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-327', 'line', 'link-327');">line</a></tt> <tt class="py-op">=</tt> <tt id="link-328" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-328', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L720"></a><tt class="py-lineno"> 720</tt>  <tt class="py-line">            <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt class="py-name">split</tt><tt class="py-op">(</tt><tt id="link-329" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-329', 'line', 'link-327');">line</a></tt><tt class="py-op">)</tt> </tt>
<a name="L721"></a><tt class="py-lineno"> 721</tt>  <tt class="py-line">            <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L722"></a><tt class="py-lineno"> 722</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt id="link-330" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-330', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt id="link-331" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-331', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt id="link-332" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-332', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-333" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-333', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-334" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-334', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L723"></a><tt class="py-lineno"> 723</tt>  <tt class="py-line">            <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L724"></a><tt class="py-lineno"> 724</tt>  <tt class="py-line">                <tt class="py-keyword">raise</tt> <tt id="link-335" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-335', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Error parsing lattice vector %d.(%s)'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt id="link-336" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-336', 'i', 'link-58');">i</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt id="link-337" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-337', 'line', 'link-327');">line</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L725"></a><tt class="py-lineno"> 725</tt>  <tt class="py-line"> </tt>
<a name="L726"></a><tt class="py-lineno"> 726</tt>  <tt class="py-line">        <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt id="link-338" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-338', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L727"></a><tt class="py-lineno"> 727</tt>  <tt class="py-line"> </tt>
<a name="L728"></a><tt class="py-lineno"> 728</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">re</tt><tt class="py-op">.</tt><tt class="py-name">match</tt><tt class="py-op">(</tt><tt class="py-string">"[\\s]*[a-zA-Z]"</tt><tt class="py-op">,</tt><tt class="py-name">s</tt><tt class="py-op">)</tt> <tt class="py-op">!=</tt> <tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L729"></a><tt class="py-lineno"> 729</tt>  <tt class="py-line">            <tt class="py-name">types</tt><tt class="py-op">=</tt><tt class="py-name">s</tt> </tt>
<a name="L730"></a><tt class="py-lineno"> 730</tt>  <tt class="py-line">            <tt class="py-name">atom</tt><tt class="py-op">=</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt> </tt>
<a name="L731"></a><tt class="py-lineno"> 731</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-339" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-339', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atom</tt><tt class="py-op">)</tt><tt class="py-op">!=</tt><tt id="link-340" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-340', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L732"></a><tt class="py-lineno"> 732</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-341" class="py-name"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-341', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-342" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-342', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atom</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L733"></a><tt class="py-lineno"> 733</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-343" class="py-name"><a title="p4vasp.Structure.AtomInfo.setFieldContent
p4vasp.Structure.AtomtypesArray.setFieldContent
p4vasp.cStructure.AtomInfo.setFieldContent" class="py-name" href="#" onclick="return doclink('link-343', 'setFieldContent', 'link-174');">setFieldContent</a></tt><tt class="py-op">(</tt><tt class="py-string">"element"</tt><tt class="py-op">,</tt><tt class="py-name">atom</tt><tt class="py-op">)</tt> </tt>
<a name="L734"></a><tt class="py-lineno"> 734</tt>  <tt class="py-line"> </tt>
<a name="L735"></a><tt class="py-lineno"> 735</tt>  <tt class="py-line">            <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt id="link-344" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-344', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L736"></a><tt class="py-lineno"> 736</tt>  <tt class="py-line">            <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L737"></a><tt class="py-lineno"> 737</tt>  <tt class="py-line">                <tt class="py-name">atomspertype</tt> <tt class="py-op">=</tt> <tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-name">int</tt><tt class="py-op">,</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L738"></a><tt class="py-lineno"> 738</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt id="link-345" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-345', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">!=</tt><tt id="link-346" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-346', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L739"></a><tt class="py-lineno"> 739</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-347" class="py-name"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-347', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-348" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-348', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L740"></a><tt class="py-lineno"> 740</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-349" class="py-name"><a title="p4vasp.Structure.AtomInfo.setFieldContent
p4vasp.Structure.AtomtypesArray.setFieldContent
p4vasp.cStructure.AtomInfo.setFieldContent" class="py-name" href="#" onclick="return doclink('link-349', 'setFieldContent', 'link-174');">setFieldContent</a></tt><tt class="py-op">(</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">,</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt> </tt>
<a name="L741"></a><tt class="py-lineno"> 741</tt>  <tt class="py-line">            <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L742"></a><tt class="py-lineno"> 742</tt>  <tt class="py-line">                <tt class="py-keyword">raise</tt> <tt id="link-350" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-350', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Error reading the number of atoms per atomic species. ("%s")'</tt> <tt class="py-op">%</tt> <tt class="py-name">s</tt><tt class="py-op">)</tt> </tt>
<a name="L743"></a><tt class="py-lineno"> 743</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L744"></a><tt class="py-lineno"> 744</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-351" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-351', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">strip</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L745"></a><tt class="py-lineno"> 745</tt>  <tt class="py-line">                <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt id="link-352" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-352', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L746"></a><tt class="py-lineno"> 746</tt>  <tt class="py-line"><tt class="py-comment">#      try:</tt> </tt>
<a name="L747"></a><tt class="py-lineno"> 747</tt>  <tt class="py-line">            <tt class="py-name">atomspertype</tt> <tt class="py-op">=</tt> <tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-name">int</tt><tt class="py-op">,</tt><tt class="py-name">split</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L748"></a><tt class="py-lineno"> 748</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-353" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-353', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">!=</tt><tt id="link-354" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-354', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L749"></a><tt class="py-lineno"> 749</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-355" class="py-name"><a title="p4vasp.Structure.AtomInfo.allocate
p4vasp.Structure.AtomtypesArray.allocate
p4vasp.cStructure.Structure.allocate" class="py-name" href="#" onclick="return doclink('link-355', 'allocate', 'link-143');">allocate</a></tt><tt class="py-op">(</tt><tt id="link-356" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-356', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L750"></a><tt class="py-lineno"> 750</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-357" class="py-name"><a title="p4vasp.Structure.AtomInfo.setFieldContent
p4vasp.Structure.AtomtypesArray.setFieldContent
p4vasp.cStructure.AtomInfo.setFieldContent" class="py-name" href="#" onclick="return doclink('link-357', 'setFieldContent', 'link-174');">setFieldContent</a></tt><tt class="py-op">(</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">,</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt> </tt>
<a name="L751"></a><tt class="py-lineno"> 751</tt>  <tt class="py-line"><tt class="py-comment">#      except:</tt> </tt>
<a name="L752"></a><tt class="py-lineno"> 752</tt>  <tt class="py-line"><tt class="py-comment">#        raise ParseException('Error reading the number of atoms per atomic species. ("%s")' % s)</tt> </tt>
<a name="L753"></a><tt class="py-lineno"> 753</tt>  <tt class="py-line"> </tt>
<a name="L754"></a><tt class="py-lineno"> 754</tt>  <tt class="py-line">        <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt class="py-name">strip</tt><tt class="py-op">(</tt><tt id="link-358" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-358', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L755"></a><tt class="py-lineno"> 755</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">==</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L756"></a><tt class="py-lineno"> 756</tt>  <tt class="py-line">            <tt class="py-name">s</tt><tt class="py-op">=</tt><tt class="py-string">"Direct"</tt> </tt>
<a name="L757"></a><tt class="py-lineno"> 757</tt>  <tt class="py-line"><tt class="py-comment">#      raise ParseException('Empty line, where "Cartesian", "Direct" or "Selective" is expected.')</tt> </tt>
<a name="L758"></a><tt class="py-lineno"> 758</tt>  <tt class="py-line"> </tt>
<a name="L759"></a><tt class="py-lineno"> 759</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">upper</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-string">"S"</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L760"></a><tt class="py-lineno"> 760</tt>  <tt class="py-line">            <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt id="link-359" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-359', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L761"></a><tt class="py-lineno"> 761</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-360" class="py-name" targets="Method p4vasp.Structure.Structure.setSelective()=p4vasp.Structure.Structure-class.html#setSelective,Method p4vasp.cStructure.Structure.setSelective()=p4vasp.cStructure.Structure-class.html#setSelective"><a title="p4vasp.Structure.Structure.setSelective
p4vasp.cStructure.Structure.setSelective" class="py-name" href="#" onclick="return doclink('link-360', 'setSelective', 'link-360');">setSelective</a></tt><tt class="py-op">(</tt><tt class="py-number">1</tt><tt class="py-op">)</tt> </tt>
<a name="L762"></a><tt class="py-lineno"> 762</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L763"></a><tt class="py-lineno"> 763</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt> <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L764"></a><tt class="py-lineno"> 764</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">==</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L765"></a><tt class="py-lineno"> 765</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt id="link-361" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-361', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Empty line found, where "Cartesian" or "Direct" is expected'</tt><tt class="py-op">)</tt> </tt>
<a name="L766"></a><tt class="py-lineno"> 766</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-keyword">not</tt> <tt class="py-op">(</tt><tt class="py-name">upper</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt class="py-op">(</tt><tt class="py-string">"C"</tt><tt class="py-op">,</tt><tt class="py-string">"K"</tt><tt class="py-op">,</tt><tt class="py-string">"D"</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L767"></a><tt class="py-lineno"> 767</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt id="link-362" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-362', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'"Cartesian" or "Direct" expected, but "%s" found instead.'</tt><tt class="py-op">%</tt><tt class="py-name">s</tt><tt class="py-op">)</tt> </tt>
<a name="L768"></a><tt class="py-lineno"> 768</tt>  <tt class="py-line"> </tt>
<a name="L769"></a><tt class="py-lineno"> 769</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">upper</tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt class="py-op">(</tt><tt class="py-string">"C"</tt><tt class="py-op">,</tt><tt class="py-string">"K"</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L770"></a><tt class="py-lineno"> 770</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">=</tt><tt class="py-name">s</tt> </tt>
<a name="L771"></a><tt class="py-lineno"> 771</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L772"></a><tt class="py-lineno"> 772</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">=</tt><tt class="py-name">None</tt> </tt>
<a name="L773"></a><tt class="py-lineno"> 773</tt>  <tt class="py-line"> </tt>
<a name="L774"></a><tt class="py-lineno"> 774</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt> <tt class="py-op">=</tt> <tt id="link-363" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-363', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-364" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-364', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L775"></a><tt class="py-lineno"> 775</tt>  <tt class="py-line">        <tt class="py-name">cl</tt> <tt class="py-op">=</tt> <tt class="py-number">0</tt> </tt>
<a name="L776"></a><tt class="py-lineno"> 776</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">j</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">:</tt> </tt>
<a name="L777"></a><tt class="py-lineno"> 777</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-365" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-365', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">j</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L778"></a><tt class="py-lineno"> 778</tt>  <tt class="py-line">                <tt class="py-name">cl</tt> <tt class="py-op">=</tt> <tt class="py-name">cl</tt> <tt class="py-op">+</tt> <tt class="py-number">1</tt> </tt>
<a name="L779"></a><tt class="py-lineno"> 779</tt>  <tt class="py-line">                <tt id="link-366" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-366', 'line', 'link-327');">line</a></tt><tt class="py-op">=</tt><tt class="py-name">f</tt><tt class="py-op">.</tt><tt class="py-name">readline</tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L780"></a><tt class="py-lineno"> 780</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt id="link-367" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-367', 'line', 'link-327');">line</a></tt><tt class="py-op">==</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L781"></a><tt class="py-lineno"> 781</tt>  <tt class="py-line">                    <tt class="py-keyword">raise</tt> <tt id="link-368" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-368', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Missing coordinate line(s). (coord. line %d)'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">cl</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L782"></a><tt class="py-lineno"> 782</tt>  <tt class="py-line">                <tt class="py-name">s</tt> <tt class="py-op">=</tt> <tt class="py-name">split</tt><tt class="py-op">(</tt><tt id="link-369" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-369', 'line', 'link-327');">line</a></tt><tt class="py-op">)</tt> </tt>
<a name="L783"></a><tt class="py-lineno"> 783</tt>  <tt class="py-line"> </tt>
<a name="L784"></a><tt class="py-lineno"> 784</tt>  <tt class="py-line">                <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L785"></a><tt class="py-lineno"> 785</tt>  <tt class="py-line">                    <tt class="py-name">v</tt> <tt class="py-op">=</tt> <tt id="link-370" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-370', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt id="link-371" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-371', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-372" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-372', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-373" class="py-name"><a title="float" class="py-name" href="#" onclick="return doclink('link-373', 'float', 'link-324');">float</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L786"></a><tt class="py-lineno"> 786</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-374" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-374', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L787"></a><tt class="py-lineno"> 787</tt>  <tt class="py-line">                <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L788"></a><tt class="py-lineno"> 788</tt>  <tt class="py-line">                    <tt class="py-keyword">raise</tt> <tt id="link-375" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-375', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Error parsing vector on coordinate line %d.(%s)'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">cl</tt><tt class="py-op">,</tt><tt id="link-376" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-376', 'line', 'link-327');">line</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L789"></a><tt class="py-lineno"> 789</tt>  <tt class="py-line"> </tt>
<a name="L790"></a><tt class="py-lineno"> 790</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-377" class="py-name" targets="Method p4vasp.Structure.Structure.isSelective()=p4vasp.Structure.Structure-class.html#isSelective,Method p4vasp.cStructure.Structure.isSelective()=p4vasp.cStructure.Structure-class.html#isSelective"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-377', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L791"></a><tt class="py-lineno"> 791</tt>  <tt class="py-line">                    <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L792"></a><tt class="py-lineno"> 792</tt>  <tt class="py-line">                        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-378" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-378', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">:</tt><tt class="py-name">upper</tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt class="py-op">(</tt><tt class="py-string">'T'</tt><tt class="py-op">,</tt><tt class="py-string">'.TRUE.'</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt class="py-name">s</tt><tt class="py-op">[</tt><tt class="py-number">3</tt><tt class="py-op">:</tt><tt class="py-number">6</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L793"></a><tt class="py-lineno"> 793</tt>  <tt class="py-line">                    <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L794"></a><tt class="py-lineno"> 794</tt>  <tt class="py-line">                        <tt class="py-keyword">raise</tt> <tt id="link-379" class="py-name"><a title="p4vasp.util.ParseException" class="py-name" href="#" onclick="return doclink('link-379', 'ParseException', 'link-325');">ParseException</a></tt><tt class="py-op">(</tt><tt class="py-string">'Error parsing selection on coordinate line %d.(%s)'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">cl</tt><tt class="py-op">,</tt><tt id="link-380" class="py-name"><a title="p4vasp.paint3d.ColladaPaint3D.ColladaEffectsPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaGeometriesPaint3D.line
p4vasp.paint3d.ColladaPaint3D.ColladaScenePaint3D.line
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.line
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.line
p4vasp.paint3d.Paint3DInterface.Paint3DRecorder.line
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.line" class="py-name" href="#" onclick="return doclink('link-380', 'line', 'link-327');">line</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L795"></a><tt class="py-lineno"> 795</tt>  <tt class="py-line"> </tt>
<a name="L796"></a><tt class="py-lineno"> 796</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">closeflag</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L797"></a><tt class="py-lineno"> 797</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-381" class="py-name" targets="Method p4vasp.GraphCanvas.GraphCanvasWindow.close()=p4vasp.GraphCanvas.GraphCanvasWindow-class.html#close,Method p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.close()=p4vasp.GraphCanvas_gtk1.GraphCanvasWindow-class.html#close,Method p4vasp.message.DummyFile.close()=p4vasp.message.DummyFile-class.html#close,Method p4vasp.message.PrintFile.close()=p4vasp.message.PrintFile-class.html#close"><a title="p4vasp.GraphCanvas.GraphCanvasWindow.close
p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.close
p4vasp.message.DummyFile.close
p4vasp.message.PrintFile.close" class="py-name" href="#" onclick="return doclink('link-381', 'close', 'link-381');">close</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L798"></a><tt class="py-lineno"> 798</tt>  <tt class="py-line"> </tt>
<a name="Structure.write"></a><div id="Structure.write-def"><a name="L799"></a><tt class="py-lineno"> 799</tt> <a class="py-toggle" href="#" id="Structure.write-toggle" onclick="return toggle('Structure.write');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#write">write</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">=</tt><tt class="py-string">"POSCAR"</tt><tt class="py-op">,</tt><tt class="py-param">newformat</tt><tt class="py-op">=</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-param">closeflag</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.write-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.write-expanded"><a name="L800"></a><tt class="py-lineno"> 800</tt>  <tt class="py-line">        <tt class="py-docstring">"Write POSCAR to file *f* (file object or path)."</tt> </tt>
<a name="L801"></a><tt class="py-lineno"> 801</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">)</tt> <tt class="py-op">==</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L802"></a><tt class="py-lineno"> 802</tt>  <tt class="py-line">            <tt class="py-name">f</tt> <tt class="py-op">=</tt> <tt class="py-name">open</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt class="py-string">"w+"</tt><tt class="py-op">)</tt> </tt>
<a name="L803"></a><tt class="py-lineno"> 803</tt>  <tt class="py-line">            <tt class="py-name">closeflag</tt> <tt class="py-op">=</tt> <tt class="py-number">1</tt> </tt>
<a name="L804"></a><tt class="py-lineno"> 804</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt><tt class="py-op">:</tt> </tt>
<a name="L805"></a><tt class="py-lineno"> 805</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-382" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-382', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt id="link-383" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-383', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L806"></a><tt class="py-lineno"> 806</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L807"></a><tt class="py-lineno"> 807</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-384" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-384', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"unknown system\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L808"></a><tt class="py-lineno"> 808</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-385" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-385', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"%s\n"</tt><tt class="py-op">%</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt class="py-string">" "</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L809"></a><tt class="py-lineno"> 809</tt>  <tt class="py-line"> </tt>
<a name="L810"></a><tt class="py-lineno"> 810</tt>  <tt class="py-line">        <tt class="py-name">kv</tt> <tt class="py-op">=</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt> </tt>
<a name="L811"></a><tt class="py-lineno"> 811</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-386" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-386', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">kv</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L812"></a><tt class="py-lineno"> 812</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-387" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-387', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">kv</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L813"></a><tt class="py-lineno"> 813</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-388" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-388', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">kv</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L814"></a><tt class="py-lineno"> 814</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">newformat</tt><tt class="py-op">:</tt> </tt>
<a name="L815"></a><tt class="py-lineno"> 815</tt>  <tt class="py-line">            <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L816"></a><tt class="py-lineno"> 816</tt>  <tt class="py-line">                <tt class="py-name">elems</tt><tt class="py-op">=</tt><tt class="py-string">""</tt> </tt>
<a name="L817"></a><tt class="py-lineno"> 817</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">:</tt> </tt>
<a name="L818"></a><tt class="py-lineno"> 818</tt>  <tt class="py-line">                    <tt class="py-name">elems</tt><tt class="py-op">+=</tt><tt class="py-string">" "</tt><tt class="py-op">+</tt><tt class="py-name">x</tt><tt class="py-op">[</tt><tt class="py-string">"element"</tt><tt class="py-op">]</tt> </tt>
<a name="L819"></a><tt class="py-lineno"> 819</tt>  <tt class="py-line">                <tt class="py-name">elems</tt><tt class="py-op">=</tt><tt class="py-name">strip</tt><tt class="py-op">(</tt><tt class="py-name">elems</tt><tt class="py-op">)</tt> </tt>
<a name="L820"></a><tt class="py-lineno"> 820</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt id="link-389" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-389', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">elems</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L821"></a><tt class="py-lineno"> 821</tt>  <tt class="py-line">                    <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-390" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-390', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">elems</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L822"></a><tt class="py-lineno"> 822</tt>  <tt class="py-line">            <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L823"></a><tt class="py-lineno"> 823</tt>  <tt class="py-line">                <tt id="link-391" class="py-name" targets="Function p4vasp.msg()=p4vasp-module.html#msg"><a title="p4vasp.msg" class="py-name" href="#" onclick="return doclink('link-391', 'msg', 'link-391');">msg</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-392" class="py-name" targets="Method p4vasp.message.MessageDriver.exception()=p4vasp.message.MessageDriver-class.html#exception"><a title="p4vasp.message.MessageDriver.exception" class="py-name" href="#" onclick="return doclink('link-392', 'exception', 'link-392');">exception</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L824"></a><tt class="py-lineno"> 824</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-393" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-393', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">" "</tt><tt class="py-op">+</tt><tt class="py-name">join</tt><tt class="py-op">(</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L825"></a><tt class="py-lineno"> 825</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-394" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-394', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L826"></a><tt class="py-lineno"> 826</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-395" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-395', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"Selective\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L827"></a><tt class="py-lineno"> 827</tt>  <tt class="py-line"> </tt>
<a name="L828"></a><tt class="py-lineno"> 828</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-396" class="py-name" targets="Method p4vasp.Structure.Structure.isCartesian()=p4vasp.Structure.Structure-class.html#isCartesian"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-396', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L829"></a><tt class="py-lineno"> 829</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-397" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-397', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt id="link-398" class="py-name"><a title="p4vasp.util.removeNewline" class="py-name" href="#" onclick="return doclink('link-398', 'removeNewline', 'link-322');">removeNewline</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L830"></a><tt class="py-lineno"> 830</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L831"></a><tt class="py-lineno"> 831</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-399" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-399', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"Direct\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L832"></a><tt class="py-lineno"> 832</tt>  <tt class="py-line"> </tt>
<a name="L833"></a><tt class="py-lineno"> 833</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-400" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-400', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L834"></a><tt class="py-lineno"> 834</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-401" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-401', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-402" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-402', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L835"></a><tt class="py-lineno"> 835</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-403" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-403', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-404" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-404', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">" "</tt><tt class="py-op">+</tt><tt id="link-405" class="py-name" targets="Method p4vasp.util.ToXMLHelper.xmlrepr()=p4vasp.util.ToXMLHelper-class.html#xmlrepr,Function p4vasp.util.xmlrepr()=p4vasp.util-module.html#xmlrepr"><a title="p4vasp.util.ToXMLHelper.xmlrepr
p4vasp.util.xmlrepr" class="py-name" href="#" onclick="return doclink('link-405', 'xmlrepr', 'link-405');">xmlrepr</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-406" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-406', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt id="link-407" class="py-name" targets="Variable p4vasp.Array.LOGICAL_TYPE=p4vasp.Array-module.html#LOGICAL_TYPE,Variable p4vasp.Dictionary.LOGICAL_TYPE=p4vasp.Dictionary-module.html#LOGICAL_TYPE,Variable p4vasp.GraphCanvas.LOGICAL_TYPE=p4vasp.GraphCanvas-module.html#LOGICAL_TYPE,Variable p4vasp.GraphPM.LOGICAL_TYPE=p4vasp.GraphPM-module.html#LOGICAL_TYPE,Variable p4vasp.LOGICAL_TYPE=p4vasp-module.html#LOGICAL_TYPE,Variable p4vasp.Property.LOGICAL_TYPE=p4vasp.Property-module.html#LOGICAL_TYPE,Variable p4vasp.Structure.LOGICAL_TYPE=p4vasp.Structure-module.html#LOGICAL_TYPE,Variable p4vasp.graph.LOGICAL_TYPE=p4vasp.graph-module.html#LOGICAL_TYPE,Variable p4vasp.repository.LOGICAL_TYPE=p4vasp.repository-module.html#LOGICAL_TYPE,Variable p4vasp.util.LOGICAL_TYPE=p4vasp.util-module.html#LOGICAL_TYPE"><a title="p4vasp.Array.LOGICAL_TYPE
p4vasp.Dictionary.LOGICAL_TYPE
p4vasp.GraphCanvas.LOGICAL_TYPE
p4vasp.GraphPM.LOGICAL_TYPE
p4vasp.LOGICAL_TYPE
p4vasp.Property.LOGICAL_TYPE
p4vasp.Structure.LOGICAL_TYPE
p4vasp.graph.LOGICAL_TYPE
p4vasp.repository.LOGICAL_TYPE
p4vasp.util.LOGICAL_TYPE" class="py-name" href="#" onclick="return doclink('link-407', 'LOGICAL_TYPE', 'link-407');">LOGICAL_TYPE</a></tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L836"></a><tt class="py-lineno"> 836</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L837"></a><tt class="py-lineno"> 837</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-408" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-408', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-409" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-409', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L838"></a><tt class="py-lineno"> 838</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-410" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-410', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-411" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-411', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L839"></a><tt class="py-lineno"> 839</tt>  <tt class="py-line"> </tt>
<a name="L840"></a><tt class="py-lineno"> 840</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">closeflag</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L841"></a><tt class="py-lineno"> 841</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-412" class="py-name"><a title="p4vasp.GraphCanvas.GraphCanvasWindow.close
p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.close
p4vasp.message.DummyFile.close
p4vasp.message.PrintFile.close" class="py-name" href="#" onclick="return doclink('link-412', 'close', 'link-381');">close</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L842"></a><tt class="py-lineno"> 842</tt>  <tt class="py-line"> </tt>
<a name="L843"></a><tt class="py-lineno"> 843</tt>  <tt class="py-line"> </tt>
<a name="Structure.__getattr__"></a><div id="Structure.__getattr__-def"><a name="L844"></a><tt class="py-lineno"> 844</tt> <a class="py-toggle" href="#" id="Structure.__getattr__-toggle" onclick="return toggle('Structure.__getattr__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__getattr__">__getattr__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">name</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__getattr__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__getattr__-expanded"><a name="L845"></a><tt class="py-lineno"> 845</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrappers to *self.info.types* , *self.info.atomspertype* and *self.info.Natoms* are defined.</tt> </tt>
<a name="L846"></a><tt class="py-lineno"> 846</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L847"></a><tt class="py-lineno"> 847</tt>  <tt class="py-line"><tt class="py-docstring">        types -- number of species,</tt> </tt>
<a name="L848"></a><tt class="py-lineno"> 848</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L849"></a><tt class="py-lineno"> 849</tt>  <tt class="py-line"><tt class="py-docstring">        atomspertype -- array containing number of atom per specie for every specie,</tt> </tt>
<a name="L850"></a><tt class="py-lineno"> 850</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L851"></a><tt class="py-lineno"> 851</tt>  <tt class="py-line"><tt class="py-docstring">        Natoms -- number of atoms, should be identical to len()</tt> </tt>
<a name="L852"></a><tt class="py-lineno"> 852</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L853"></a><tt class="py-lineno"> 853</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L854"></a><tt class="py-lineno"> 854</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-413" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-413', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"types"</tt><tt class="py-op">:</tt> </tt>
<a name="L855"></a><tt class="py-lineno"> 855</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt class="py-name">types</tt> </tt>
<a name="L856"></a><tt class="py-lineno"> 856</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt id="link-414" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-414', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"atomspertype"</tt><tt class="py-op">:</tt> </tt>
<a name="L857"></a><tt class="py-lineno"> 857</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt> </tt>
<a name="L858"></a><tt class="py-lineno"> 858</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt id="link-415" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-415', 'name', 'link-41');">name</a></tt><tt class="py-op">==</tt><tt class="py-string">"Natoms"</tt><tt class="py-op">:</tt> </tt>
<a name="L859"></a><tt class="py-lineno"> 859</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt class="py-name">Natoms</tt> </tt>
<a name="L860"></a><tt class="py-lineno"> 860</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L861"></a><tt class="py-lineno"> 861</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt class="py-name">AttributeError</tt><tt class="py-op">(</tt><tt id="link-416" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-416', 'name', 'link-41');">name</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L862"></a><tt class="py-lineno"> 862</tt>  <tt class="py-line"> </tt>
<a name="Structure.__len__"></a><div id="Structure.__len__-def"><a name="L863"></a><tt class="py-lineno"> 863</tt> <a class="py-toggle" href="#" id="Structure.__len__-toggle" onclick="return toggle('Structure.__len__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__len__">__len__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__len__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__len__-expanded"><a name="L864"></a><tt class="py-lineno"> 864</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns the number of atoms."</tt> </tt>
<a name="L865"></a><tt class="py-lineno"> 865</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt id="link-417" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-417', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.__getitem__"></a><div id="Structure.__getitem__-def"><a name="L866"></a><tt class="py-lineno"> 866</tt> <a class="py-toggle" href="#" id="Structure.__getitem__-toggle" onclick="return toggle('Structure.__getitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__getitem__">__getitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__getitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__getitem__-expanded"><a name="L867"></a><tt class="py-lineno"> 867</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns the position *Vector* of atom *i* ."</tt> </tt>
<a name="L868"></a><tt class="py-lineno"> 868</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">[</tt><tt id="link-418" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-418', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="Structure.__setitem__"></a><div id="Structure.__setitem__-def"><a name="L869"></a><tt class="py-lineno"> 869</tt> <a class="py-toggle" href="#" id="Structure.__setitem__-toggle" onclick="return toggle('Structure.__setitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__setitem__">__setitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__setitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__setitem__-expanded"><a name="L870"></a><tt class="py-lineno"> 870</tt>  <tt class="py-line">        <tt class="py-docstring">"Sets the position of atom *i* to *v* . Argument *v* is converted to *Vector* if necessary."</tt> </tt>
<a name="L871"></a><tt class="py-lineno"> 871</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">,</tt><tt id="link-419" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-419', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L872"></a><tt class="py-lineno"> 872</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">[</tt><tt id="link-420" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-420', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">v</tt> </tt>
<a name="L873"></a><tt class="py-lineno"> 873</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L874"></a><tt class="py-lineno"> 874</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">[</tt><tt id="link-421" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-421', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt id="link-422" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-422', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.__delitem__"></a><div id="Structure.__delitem__-def"><a name="L875"></a><tt class="py-lineno"> 875</tt> <a class="py-toggle" href="#" id="Structure.__delitem__-toggle" onclick="return toggle('Structure.__delitem__');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#__delitem__">__delitem__</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.__delitem__-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.__delitem__-expanded"><a name="L876"></a><tt class="py-lineno"> 876</tt>  <tt class="py-line">        <tt class="py-docstring">"Deletes the position *Vector* of atom *i* ( wrapper to removeAtom(i) )."</tt> </tt>
<a name="L877"></a><tt class="py-lineno"> 877</tt>  <tt class="py-line">        <tt class="py-comment">#del self.positions[i]</tt> </tt>
<a name="L878"></a><tt class="py-lineno"> 878</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-423" class="py-name" targets="Method p4vasp.Structure.Structure.removeAtom()=p4vasp.Structure.Structure-class.html#removeAtom"><a title="p4vasp.Structure.Structure.removeAtom" class="py-name" href="#" onclick="return doclink('link-423', 'removeAtom', 'link-423');">removeAtom</a></tt><tt class="py-op">(</tt><tt id="link-424" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-424', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="L879"></a><tt class="py-lineno"> 879</tt>  <tt class="py-line"> </tt>
<a name="Structure.append"></a><div id="Structure.append-def"><a name="L880"></a><tt class="py-lineno"> 880</tt> <a class="py-toggle" href="#" id="Structure.append-toggle" onclick="return toggle('Structure.append');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#append">append</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.append-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.append-expanded"><a name="L881"></a><tt class="py-lineno"> 881</tt>  <tt class="py-line">        <tt class="py-docstring">"Appends *v* to positions. Argument *v* is converted to *Vector* if necessary."</tt> </tt>
<a name="L882"></a><tt class="py-lineno"> 882</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isinstance</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">,</tt><tt id="link-425" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-425', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L883"></a><tt class="py-lineno"> 883</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-426" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-426', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L884"></a><tt class="py-lineno"> 884</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L885"></a><tt class="py-lineno"> 885</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-427" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-427', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt id="link-428" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-428', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L886"></a><tt class="py-lineno"> 886</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-429" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-429', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.extend"></a><div id="Structure.extend-def"><a name="L887"></a><tt class="py-lineno"> 887</tt> <a class="py-toggle" href="#" id="Structure.extend-toggle" onclick="return toggle('Structure.extend');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#extend">extend</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">l</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.extend-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.extend-expanded"><a name="L888"></a><tt class="py-lineno"> 888</tt>  <tt class="py-line">        <tt class="py-docstring">"""Extends positions with the list *l* .</tt> </tt>
<a name="L889"></a><tt class="py-lineno"> 889</tt>  <tt class="py-line"><tt class="py-docstring">    List is converted to a listo of *Vector* s if necessary.</tt> </tt>
<a name="L890"></a><tt class="py-lineno"> 890</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L891"></a><tt class="py-lineno"> 891</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-430" class="py-name" targets="Method p4vasp.Structure.AtomInfo.extend()=p4vasp.Structure.AtomInfo-class.html#extend,Method p4vasp.Structure.Structure.extend()=p4vasp.Structure.Structure-class.html#extend,Method p4vasp.cStructure.AtomInfo.extend()=p4vasp.cStructure.AtomInfo-class.html#extend,Method p4vasp.cStructure.Structure.extend()=p4vasp.cStructure.Structure-class.html#extend,Method p4vasp.graph.Graph.extend()=p4vasp.graph.Graph-class.html#extend,Method p4vasp.graph.World.extend()=p4vasp.graph.World-class.html#extend"><a title="p4vasp.Structure.AtomInfo.extend
p4vasp.Structure.Structure.extend
p4vasp.cStructure.AtomInfo.extend
p4vasp.cStructure.Structure.extend
p4vasp.graph.Graph.extend
p4vasp.graph.World.extend" class="py-name" href="#" onclick="return doclink('link-430', 'extend', 'link-430');">extend</a></tt><tt class="py-op">(</tt><tt class="py-name">map</tt><tt class="py-op">(</tt><tt id="link-431" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-431', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">,</tt><tt class="py-name">l</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L892"></a><tt class="py-lineno"> 892</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-432" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-432', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-433" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-433', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">)</tt><tt class="py-op">-</tt><tt id="link-434" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-434', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L893"></a><tt class="py-lineno"> 893</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-435" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-435', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L894"></a><tt class="py-lineno"> 894</tt>  <tt class="py-line"> </tt>
<a name="Structure.getCellVolume"></a><div id="Structure.getCellVolume-def"><a name="L895"></a><tt class="py-lineno"> 895</tt> <a class="py-toggle" href="#" id="Structure.getCellVolume-toggle" onclick="return toggle('Structure.getCellVolume');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#getCellVolume">getCellVolume</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.getCellVolume-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.getCellVolume-expanded"><a name="L896"></a><tt class="py-lineno"> 896</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns the volume of the unit cell"</tt> </tt>
<a name="L897"></a><tt class="py-lineno"> 897</tt>  <tt class="py-line">        <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-436" class="py-name" targets="Method p4vasp.cmatrix.Vector.cross()=p4vasp.cmatrix.Vector-class.html#cross,Method p4vasp.matrix.Vector.cross()=p4vasp.matrix.Vector-class.html#cross"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-436', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L898"></a><tt class="py-lineno"> 898</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">abs</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L899"></a><tt class="py-lineno"> 899</tt>  <tt class="py-line"> </tt>
<a name="Structure.speciesIndex"></a><div id="Structure.speciesIndex-def"><a name="L900"></a><tt class="py-lineno"> 900</tt> <a class="py-toggle" href="#" id="Structure.speciesIndex-toggle" onclick="return toggle('Structure.speciesIndex');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#speciesIndex">speciesIndex</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.speciesIndex-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.speciesIndex-expanded"><a name="L901"></a><tt class="py-lineno"> 901</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.info.speciesIndex(i)*</tt> </tt>
<a name="L902"></a><tt class="py-lineno"> 902</tt>  <tt class="py-line"><tt class="py-docstring">    If *i* is the atom index (starting from 0), return its number of specie (starting from 0)."""</tt> </tt>
<a name="L903"></a><tt class="py-lineno"> 903</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-437" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-437', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-438" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-438', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.getRecord"></a><div id="Structure.getRecord-def"><a name="L904"></a><tt class="py-lineno"> 904</tt> <a class="py-toggle" href="#" id="Structure.getRecord-toggle" onclick="return toggle('Structure.getRecord');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#getRecord">getRecord</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.getRecord-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.getRecord-expanded"><a name="L905"></a><tt class="py-lineno"> 905</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.info.getRecord(i)*</tt> </tt>
<a name="L906"></a><tt class="py-lineno"> 906</tt>  <tt class="py-line"><tt class="py-docstring">    Get atomtype (as a *AtomtypesRecord* ) for specie *i* ."""</tt> </tt>
<a name="L907"></a><tt class="py-lineno"> 907</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-439" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-439', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-440" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-440', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.getRecordForAtom"></a><div id="Structure.getRecordForAtom-def"><a name="L908"></a><tt class="py-lineno"> 908</tt> <a class="py-toggle" href="#" id="Structure.getRecordForAtom-toggle" onclick="return toggle('Structure.getRecordForAtom');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#getRecordForAtom">getRecordForAtom</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.getRecordForAtom-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.getRecordForAtom-expanded"><a name="L909"></a><tt class="py-lineno"> 909</tt>  <tt class="py-line">        <tt class="py-docstring">"""Wrapper to *self.info.getRecordForAtom(i)*</tt> </tt>
<a name="L910"></a><tt class="py-lineno"> 910</tt>  <tt class="py-line"><tt class="py-docstring">    Get atomtype (as a *AtomtypesRecord* ) for atom *i* ."""</tt> </tt>
<a name="L911"></a><tt class="py-lineno"> 911</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-441" class="py-name" targets="Method p4vasp.Structure.AtomInfo.getRecordForAtom()=p4vasp.Structure.AtomInfo-class.html#getRecordForAtom,Method p4vasp.Structure.Structure.getRecordForAtom()=p4vasp.Structure.Structure-class.html#getRecordForAtom"><a title="p4vasp.Structure.AtomInfo.getRecordForAtom
p4vasp.Structure.Structure.getRecordForAtom" class="py-name" href="#" onclick="return doclink('link-441', 'getRecordForAtom', 'link-441');">getRecordForAtom</a></tt><tt class="py-op">(</tt><tt id="link-442" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-442', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.updateRecipBasis"></a><div id="Structure.updateRecipBasis-def"><a name="L912"></a><tt class="py-lineno"> 912</tt> <a class="py-toggle" href="#" id="Structure.updateRecipBasis-toggle" onclick="return toggle('Structure.updateRecipBasis');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#updateRecipBasis">updateRecipBasis</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">l</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.updateRecipBasis-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.updateRecipBasis-expanded"><a name="L913"></a><tt class="py-lineno"> 913</tt>  <tt class="py-line">        <tt class="py-docstring">"""Calculate reciprocal basis from the direct basis.</tt> </tt>
<a name="L914"></a><tt class="py-lineno"> 914</tt>  <tt class="py-line"><tt class="py-docstring">    Returns the *VArray* with the new basis.</tt> </tt>
<a name="L915"></a><tt class="py-lineno"> 915</tt>  <tt class="py-line"><tt class="py-docstring">    The parameter *l* specifies the direct basis for conversion. If *None* , the *self.basis* is used.</tt> </tt>
<a name="L916"></a><tt class="py-lineno"> 916</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L917"></a><tt class="py-lineno"> 917</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">l</tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L918"></a><tt class="py-lineno"> 918</tt>  <tt class="py-line">            <tt class="py-name">l</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt> </tt>
<a name="L919"></a><tt class="py-lineno"> 919</tt>  <tt class="py-line"> </tt>
<a name="L920"></a><tt class="py-lineno"> 920</tt>  <tt class="py-line">        <tt class="py-name">Omega</tt><tt class="py-op">=</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-443" class="py-name"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-443', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L921"></a><tt class="py-lineno"> 921</tt>  <tt class="py-line">        <tt class="py-name">b0</tt><tt class="py-op">=</tt><tt class="py-number">1.0</tt><tt class="py-op">/</tt><tt class="py-name">Omega</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-444" class="py-name"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-444', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L922"></a><tt class="py-lineno"> 922</tt>  <tt class="py-line">        <tt class="py-name">b1</tt><tt class="py-op">=</tt><tt class="py-number">1.0</tt><tt class="py-op">/</tt><tt class="py-name">Omega</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-445" class="py-name"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-445', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L923"></a><tt class="py-lineno"> 923</tt>  <tt class="py-line">        <tt class="py-name">b2</tt><tt class="py-op">=</tt><tt class="py-number">1.0</tt><tt class="py-op">/</tt><tt class="py-name">Omega</tt><tt class="py-op">*</tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-446" class="py-name"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-446', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L924"></a><tt class="py-lineno"> 924</tt>  <tt class="py-line"> </tt>
<a name="L925"></a><tt class="py-lineno"> 925</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">rbasis</tt><tt class="py-op">=</tt><tt id="link-447" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-447', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt class="py-name">b0</tt><tt class="py-op">,</tt><tt class="py-name">b1</tt><tt class="py-op">,</tt><tt class="py-name">b2</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt id="link-448" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-448', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"rec_basis"</tt><tt class="py-op">)</tt> </tt>
<a name="L926"></a><tt class="py-lineno"> 926</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">rbasis</tt> </tt>
</div><a name="L927"></a><tt class="py-lineno"> 927</tt>  <tt class="py-line"> </tt>
<a name="Structure.forceConvertToCartesian"></a><div id="Structure.forceConvertToCartesian-def"><a name="L928"></a><tt class="py-lineno"> 928</tt> <a class="py-toggle" href="#" id="Structure.forceConvertToCartesian-toggle" onclick="return toggle('Structure.forceConvertToCartesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#forceConvertToCartesian">forceConvertToCartesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.forceConvertToCartesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.forceConvertToCartesian-expanded"><a name="L929"></a><tt class="py-lineno"> 929</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-449" class="py-name" targets="Method p4vasp.Structure.Structure.forceConvertToCartesian()=p4vasp.Structure.Structure-class.html#forceConvertToCartesian"><a title="p4vasp.Structure.Structure.forceConvertToCartesian" class="py-name" href="#" onclick="return doclink('link-449', 'forceConvertToCartesian', 'link-449');">forceConvertToCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="Structure.forceConvertToCartesian"></a><div id="Structure.forceConvertToCartesian-def"><a name="L930"></a><tt class="py-lineno"> 930</tt> <a class="py-toggle" href="#" id="Structure.forceConvertToCartesian-toggle" onclick="return toggle('Structure.forceConvertToCartesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#forceConvertToCartesian">forceConvertToCartesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.forceConvertToCartesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.forceConvertToCartesian-expanded"><a name="L931"></a><tt class="py-lineno"> 931</tt>  <tt class="py-line">        <tt class="py-docstring">"""Perform the conversion from direct to cartesian coordinates,</tt> </tt>
<a name="L932"></a><tt class="py-lineno"> 932</tt>  <tt class="py-line"><tt class="py-docstring">    even if the *Structure* is in cartesian coordinates. The coordinates flag remains unchanged."""</tt> </tt>
<a name="L933"></a><tt class="py-lineno"> 933</tt>  <tt class="py-line"> </tt>
<a name="L934"></a><tt class="py-lineno"> 934</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-450" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-450', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-451" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-451', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L935"></a><tt class="py-lineno"> 935</tt>  <tt class="py-line">            <tt class="py-name">w</tt> <tt class="py-op">=</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-452" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-452', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt>\ </tt>
<a name="L936"></a><tt class="py-lineno"> 936</tt>  <tt class="py-line">                <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-453" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-453', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">+</tt>\ </tt>
<a name="L937"></a><tt class="py-lineno"> 937</tt>  <tt class="py-line">                <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-454" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-454', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L938"></a><tt class="py-lineno"> 938</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-455" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-455', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">w</tt> </tt>
</div><a name="L939"></a><tt class="py-lineno"> 939</tt>  <tt class="py-line"> </tt>
<a name="Structure.forceConvertToDirect"></a><div id="Structure.forceConvertToDirect-def"><a name="L940"></a><tt class="py-lineno"> 940</tt> <a class="py-toggle" href="#" id="Structure.forceConvertToDirect-toggle" onclick="return toggle('Structure.forceConvertToDirect');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#forceConvertToDirect">forceConvertToDirect</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.forceConvertToDirect-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.forceConvertToDirect-expanded"><a name="L941"></a><tt class="py-lineno"> 941</tt>  <tt class="py-line">        <tt class="py-docstring">"""Perform the conversion from cartesian to direct coordinates,</tt> </tt>
<a name="L942"></a><tt class="py-lineno"> 942</tt>  <tt class="py-line"><tt class="py-docstring">    even if the *Structure* is in direct coordinates. The coordinates flag remains unchanged."""</tt> </tt>
<a name="L943"></a><tt class="py-lineno"> 943</tt>  <tt class="py-line">        <tt class="py-name">rbasis</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-456" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-456', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L944"></a><tt class="py-lineno"> 944</tt>  <tt class="py-line"> </tt>
<a name="L945"></a><tt class="py-lineno"> 945</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-457" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-457', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-458" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-458', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L946"></a><tt class="py-lineno"> 946</tt>  <tt class="py-line">            <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-459" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-459', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L947"></a><tt class="py-lineno"> 947</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-460" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-460', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt id="link-461" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-461', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">rbasis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">rbasis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">rbasis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L948"></a><tt class="py-lineno"> 948</tt>  <tt class="py-line"> </tt>
<a name="Structure.isSelective"></a><div id="Structure.isSelective-def"><a name="L949"></a><tt class="py-lineno"> 949</tt> <a class="py-toggle" href="#" id="Structure.isSelective-toggle" onclick="return toggle('Structure.isSelective');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#isSelective">isSelective</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.isSelective-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.isSelective-expanded"><a name="L950"></a><tt class="py-lineno"> 950</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns true if the *Structure* contains selection flags."</tt> </tt>
<a name="L951"></a><tt class="py-lineno"> 951</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt> </tt>
</div><a name="L952"></a><tt class="py-lineno"> 952</tt>  <tt class="py-line"> </tt>
<a name="Structure.isCartesian"></a><div id="Structure.isCartesian-def"><a name="L953"></a><tt class="py-lineno"> 953</tt> <a class="py-toggle" href="#" id="Structure.isCartesian-toggle" onclick="return toggle('Structure.isCartesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#isCartesian">isCartesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.isCartesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.isCartesian-expanded"><a name="L954"></a><tt class="py-lineno"> 954</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-462" class="py-name" targets="Method p4vasp.Structure.Structure.isCarthesian()=p4vasp.Structure.Structure-class.html#isCarthesian,Method p4vasp.cStructure.Structure.isCarthesian()=p4vasp.cStructure.Structure-class.html#isCarthesian"><a title="p4vasp.Structure.Structure.isCarthesian
p4vasp.cStructure.Structure.isCarthesian" class="py-name" href="#" onclick="return doclink('link-462', 'isCarthesian', 'link-462');">isCarthesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L955"></a><tt class="py-lineno"> 955</tt>  <tt class="py-line"> </tt>
<a name="Structure.isCarthesian"></a><div id="Structure.isCarthesian-def"><a name="L956"></a><tt class="py-lineno"> 956</tt> <a class="py-toggle" href="#" id="Structure.isCarthesian-toggle" onclick="return toggle('Structure.isCarthesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#isCarthesian">isCarthesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.isCarthesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.isCarthesian-expanded"><a name="L957"></a><tt class="py-lineno"> 957</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns true if the *Structure* is in cartesian coordinates."</tt> </tt>
<a name="L958"></a><tt class="py-lineno"> 958</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">:</tt> </tt>
<a name="L959"></a><tt class="py-lineno"> 959</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-463" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-463', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L960"></a><tt class="py-lineno"> 960</tt>  <tt class="py-line">                <tt class="py-keyword">return</tt> <tt class="py-name">lower</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt class="py-op">(</tt><tt class="py-string">"c"</tt><tt class="py-op">,</tt><tt class="py-string">"k"</tt><tt class="py-op">)</tt> </tt>
<a name="L961"></a><tt class="py-lineno"> 961</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-number">0</tt> </tt>
</div><a name="Structure.isDirect"></a><div id="Structure.isDirect-def"><a name="L962"></a><tt class="py-lineno"> 962</tt> <a class="py-toggle" href="#" id="Structure.isDirect-toggle" onclick="return toggle('Structure.isDirect');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#isDirect">isDirect</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.isDirect-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.isDirect-expanded"><a name="L963"></a><tt class="py-lineno"> 963</tt>  <tt class="py-line">        <tt class="py-docstring">"Returns true if the *Structure* is in direct coordinates."</tt> </tt>
<a name="L964"></a><tt class="py-lineno"> 964</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-keyword">not</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-464" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-464', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L965"></a><tt class="py-lineno"> 965</tt>  <tt class="py-line"> </tt>
<a name="Structure.setSelective"></a><div id="Structure.setSelective-def"><a name="L966"></a><tt class="py-lineno"> 966</tt> <a class="py-toggle" href="#" id="Structure.setSelective-toggle" onclick="return toggle('Structure.setSelective');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#setSelective">setSelective</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">=</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.setSelective-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.setSelective-expanded"><a name="L967"></a><tt class="py-lineno"> 967</tt>  <tt class="py-line">        <tt class="py-docstring">"""Switches the selection flags on (off).</tt> </tt>
<a name="L968"></a><tt class="py-lineno"> 968</tt>  <tt class="py-line"><tt class="py-docstring">    When switched off, the selection flags are deleted.</tt> </tt>
<a name="L969"></a><tt class="py-lineno"> 969</tt>  <tt class="py-line"><tt class="py-docstring">    When not *self.isSelective()" and *f=1*, all flags are set to true.</tt> </tt>
<a name="L970"></a><tt class="py-lineno"> 970</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L971"></a><tt class="py-lineno"> 971</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L972"></a><tt class="py-lineno"> 972</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-op">(</tt> <tt class="py-keyword">not</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-465" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-465', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> <tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L973"></a><tt class="py-lineno"> 973</tt>  <tt class="py-line">                <tt class="py-name">s</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L974"></a><tt class="py-lineno"> 974</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt id="link-466" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-466', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-467" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-467', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L975"></a><tt class="py-lineno"> 975</tt>  <tt class="py-line">                    <tt class="py-name">s</tt><tt class="py-op">.</tt><tt id="link-468" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-468', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L976"></a><tt class="py-lineno"> 976</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt id="link-469" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-469', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">,</tt><tt class="py-name">t</tt><tt class="py-op">=</tt><tt id="link-470" class="py-name"><a title="p4vasp.Array.LOGICAL_TYPE
p4vasp.Dictionary.LOGICAL_TYPE
p4vasp.GraphCanvas.LOGICAL_TYPE
p4vasp.GraphPM.LOGICAL_TYPE
p4vasp.LOGICAL_TYPE
p4vasp.Property.LOGICAL_TYPE
p4vasp.Structure.LOGICAL_TYPE
p4vasp.graph.LOGICAL_TYPE
p4vasp.repository.LOGICAL_TYPE
p4vasp.util.LOGICAL_TYPE" class="py-name" href="#" onclick="return doclink('link-470', 'LOGICAL_TYPE', 'link-407');">LOGICAL_TYPE</a></tt><tt class="py-op">,</tt><tt id="link-471" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-471', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"selective"</tt><tt class="py-op">)</tt> </tt>
<a name="L977"></a><tt class="py-lineno"> 977</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L978"></a><tt class="py-lineno"> 978</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt class="py-name">None</tt> </tt>
</div><a name="L979"></a><tt class="py-lineno"> 979</tt>  <tt class="py-line"> </tt>
<a name="Structure.setCartesian"></a><div id="Structure.setCartesian-def"><a name="L980"></a><tt class="py-lineno"> 980</tt> <a class="py-toggle" href="#" id="Structure.setCartesian-toggle" onclick="return toggle('Structure.setCartesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#setCartesian">setCartesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.setCartesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.setCartesian-expanded"><a name="L981"></a><tt class="py-lineno"> 981</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-472" class="py-name" targets="Method p4vasp.Structure.Structure.setCarthesian()=p4vasp.Structure.Structure-class.html#setCarthesian,Method p4vasp.cStructure.Structure.setCarthesian()=p4vasp.cStructure.Structure-class.html#setCarthesian"><a title="p4vasp.Structure.Structure.setCarthesian
p4vasp.cStructure.Structure.setCarthesian" class="py-name" href="#" onclick="return doclink('link-472', 'setCarthesian', 'link-472');">setCarthesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L982"></a><tt class="py-lineno"> 982</tt>  <tt class="py-line"> </tt>
<a name="Structure.setCarthesian"></a><div id="Structure.setCarthesian-def"><a name="L983"></a><tt class="py-lineno"> 983</tt> <a class="py-toggle" href="#" id="Structure.setCarthesian-toggle" onclick="return toggle('Structure.setCarthesian');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#setCarthesian">setCarthesian</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.setCarthesian-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.setCarthesian-expanded"><a name="L984"></a><tt class="py-lineno"> 984</tt>  <tt class="py-line">        <tt class="py-docstring">"""When in direct coordinates, converts to cartesian coordinates."""</tt> </tt>
<a name="L985"></a><tt class="py-lineno"> 985</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-473" class="py-name" targets="Method p4vasp.Structure.Structure.isDirect()=p4vasp.Structure.Structure-class.html#isDirect,Method p4vasp.cStructure.Structure.isDirect()=p4vasp.cStructure.Structure-class.html#isDirect"><a title="p4vasp.Structure.Structure.isDirect
p4vasp.cStructure.Structure.isDirect" class="py-name" href="#" onclick="return doclink('link-473', 'isDirect', 'link-473');">isDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L986"></a><tt class="py-lineno"> 986</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-474" class="py-name"><a title="p4vasp.Structure.Structure.forceConvertToCartesian" class="py-name" href="#" onclick="return doclink('link-474', 'forceConvertToCartesian', 'link-449');">forceConvertToCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L987"></a><tt class="py-lineno"> 987</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-string">"Cartesian"</tt> </tt>
</div><a name="L988"></a><tt class="py-lineno"> 988</tt>  <tt class="py-line"> </tt>
<a name="Structure.setDirect"></a><div id="Structure.setDirect-def"><a name="L989"></a><tt class="py-lineno"> 989</tt> <a class="py-toggle" href="#" id="Structure.setDirect-toggle" onclick="return toggle('Structure.setDirect');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#setDirect">setDirect</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.setDirect-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.setDirect-expanded"><a name="L990"></a><tt class="py-lineno"> 990</tt>  <tt class="py-line">        <tt class="py-docstring">"""When in cartesian coordinates, converts to direct coordinates."""</tt> </tt>
<a name="L991"></a><tt class="py-lineno"> 991</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-475" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-475', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L992"></a><tt class="py-lineno"> 992</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-476" class="py-name" targets="Method p4vasp.Structure.Structure.forceConvertToDirect()=p4vasp.Structure.Structure-class.html#forceConvertToDirect,Method p4vasp.cStructure.Structure.forceConvertToDirect()=p4vasp.cStructure.Structure-class.html#forceConvertToDirect"><a title="p4vasp.Structure.Structure.forceConvertToDirect
p4vasp.cStructure.Structure.forceConvertToDirect" class="py-name" href="#" onclick="return doclink('link-476', 'forceConvertToDirect', 'link-476');">forceConvertToDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L993"></a><tt class="py-lineno"> 993</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-string">"Direct"</tt> </tt>
</div><a name="L994"></a><tt class="py-lineno"> 994</tt>  <tt class="py-line"> </tt>
<a name="Structure.replicateCell"></a><div id="Structure.replicateCell-def"><a name="L995"></a><tt class="py-lineno"> 995</tt> <a class="py-toggle" href="#" id="Structure.replicateCell-toggle" onclick="return toggle('Structure.replicateCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#replicateCell">replicateCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">n1</tt><tt class="py-op">,</tt><tt class="py-param">n2</tt><tt class="py-op">,</tt><tt class="py-param">n3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.replicateCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.replicateCell-expanded"><a name="L996"></a><tt class="py-lineno"> 996</tt>  <tt class="py-line">        <tt class="py-docstring">"""Replicate the cell by (n1,n2,n3)."""</tt> </tt>
<a name="L997"></a><tt class="py-lineno"> 997</tt>  <tt class="py-line">        <tt class="py-name">w</tt> <tt class="py-op">=</tt> <tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L998"></a><tt class="py-lineno"> 998</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-477" class="py-name"><a title="p4vasp.Structure.Structure.isDirect
p4vasp.cStructure.Structure.isDirect" class="py-name" href="#" onclick="return doclink('link-477', 'isDirect', 'link-473');">isDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L999"></a><tt class="py-lineno"> 999</tt>  <tt class="py-line">            <tt class="py-name">isdirect</tt><tt class="py-op">=</tt><tt class="py-number">1</tt> </tt>
<a name="L1000"></a><tt class="py-lineno">1000</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-478" class="py-name" targets="Method p4vasp.Structure.Structure.setCartesian()=p4vasp.Structure.Structure-class.html#setCartesian"><a title="p4vasp.Structure.Structure.setCartesian" class="py-name" href="#" onclick="return doclink('link-478', 'setCartesian', 'link-478');">setCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1001"></a><tt class="py-lineno">1001</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1002"></a><tt class="py-lineno">1002</tt>  <tt class="py-line">            <tt class="py-name">isdirect</tt><tt class="py-op">=</tt><tt class="py-number">0</tt> </tt>
<a name="L1003"></a><tt class="py-lineno">1003</tt>  <tt class="py-line"> </tt>
<a name="L1004"></a><tt class="py-lineno">1004</tt>  <tt class="py-line">        <tt class="py-name">atn</tt> <tt class="py-op">=</tt> <tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1005"></a><tt class="py-lineno">1005</tt>  <tt class="py-line"> </tt>
<a name="L1006"></a><tt class="py-lineno">1006</tt>  <tt class="py-line">        <tt class="py-name">atomspertype</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt> </tt>
<a name="L1007"></a><tt class="py-lineno">1007</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-479" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-479', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt> <tt id="link-480" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-480', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1008"></a><tt class="py-lineno">1008</tt>  <tt class="py-line">            <tt class="py-name">atn</tt><tt class="py-op">.</tt><tt id="link-481" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-481', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">atn</tt><tt class="py-op">[</tt><tt id="link-482" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-482', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">atomspertype</tt><tt class="py-op">[</tt><tt id="link-483" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-483', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1009"></a><tt class="py-lineno">1009</tt>  <tt class="py-line"> </tt>
<a name="L1010"></a><tt class="py-lineno">1010</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">at</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt> <tt id="link-484" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-484', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1011"></a><tt class="py-lineno">1011</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt class="py-name">a</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1012"></a><tt class="py-lineno">1012</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt class="py-name">b</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n2</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1013"></a><tt class="py-lineno">1013</tt>  <tt class="py-line">                    <tt class="py-keyword">for</tt> <tt id="link-485" class="py-name" targets="Variable p4vasp.SystemPM.c=p4vasp.SystemPM-module.html#c"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-485', 'c', 'link-485');">c</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1014"></a><tt class="py-lineno">1014</tt>  <tt class="py-line">                        <tt class="py-keyword">for</tt> <tt id="link-486" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-486', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-name">atn</tt><tt class="py-op">[</tt><tt class="py-name">at</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">atn</tt><tt class="py-op">[</tt><tt class="py-name">at</tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1015"></a><tt class="py-lineno">1015</tt>  <tt class="py-line">                            <tt class="py-name">v</tt> <tt class="py-op">=</tt> <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-487" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-487', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">a</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">b</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt id="link-488" class="py-name"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-488', 'c', 'link-485');">c</a></tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1016"></a><tt class="py-lineno">1016</tt>  <tt class="py-line">                            <tt class="py-name">w</tt><tt class="py-op">.</tt><tt id="link-489" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-489', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L1017"></a><tt class="py-lineno">1017</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-490" class="py-name"><a title="p4vasp.paint3d.data" class="py-name" href="#" onclick="return doclink('link-490', 'data', 'link-40');">data</a></tt> <tt class="py-op">=</tt> <tt class="py-name">w</tt> </tt>
<a name="L1018"></a><tt class="py-lineno">1018</tt>  <tt class="py-line"> </tt>
<a name="L1019"></a><tt class="py-lineno">1019</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-491" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-491', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1020"></a><tt class="py-lineno">1020</tt>  <tt class="py-line">            <tt class="py-name">sel</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L1021"></a><tt class="py-lineno">1021</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt class="py-name">at</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt> <tt id="link-492" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-492', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1022"></a><tt class="py-lineno">1022</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt class="py-name">a</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n1</tt><tt class="py-op">*</tt><tt class="py-name">n2</tt><tt class="py-op">*</tt><tt class="py-name">n3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1023"></a><tt class="py-lineno">1023</tt>  <tt class="py-line">                    <tt class="py-keyword">for</tt> <tt id="link-493" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-493', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-name">atn</tt><tt class="py-op">[</tt><tt class="py-name">at</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">atn</tt><tt class="py-op">[</tt><tt class="py-name">at</tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1024"></a><tt class="py-lineno">1024</tt>  <tt class="py-line">                        <tt class="py-name">sel</tt><tt class="py-op">.</tt><tt id="link-494" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-494', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-495" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-495', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1025"></a><tt class="py-lineno">1025</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt class="py-name">sel</tt> </tt>
<a name="L1026"></a><tt class="py-lineno">1026</tt>  <tt class="py-line"> </tt>
<a name="L1027"></a><tt class="py-lineno">1027</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-496" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-496', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt> <tt id="link-497" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-497', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">atomspertype</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1028"></a><tt class="py-lineno">1028</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-498" class="py-name"><a title="p4vasp.Array.Array.getRecord
p4vasp.Array.ArrayRecord.getRecord
p4vasp.Structure.AtomInfo.getRecord
p4vasp.Structure.AtomtypesArray.getRecord
p4vasp.Structure.Structure.getRecord
p4vasp.cStructure.AtomInfo.getRecord
p4vasp.cStructure.Structure.getRecord" class="py-name" href="#" onclick="return doclink('link-498', 'getRecord', 'link-65');">getRecord</a></tt><tt class="py-op">(</tt><tt id="link-499" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-499', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt> <tt class="py-op">*=</tt> <tt class="py-name">n1</tt><tt class="py-op">*</tt><tt class="py-name">n2</tt><tt class="py-op">*</tt><tt class="py-name">n3</tt> </tt>
<a name="L1029"></a><tt class="py-lineno">1029</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">n1</tt> </tt>
<a name="L1030"></a><tt class="py-lineno">1030</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">n2</tt> </tt>
<a name="L1031"></a><tt class="py-lineno">1031</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">n3</tt> </tt>
<a name="L1032"></a><tt class="py-lineno">1032</tt>  <tt class="py-line"> </tt>
<a name="L1033"></a><tt class="py-lineno">1033</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">isdirect</tt><tt class="py-op">:</tt> </tt>
<a name="L1034"></a><tt class="py-lineno">1034</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-500" class="py-name" targets="Method p4vasp.Structure.Structure.setDirect()=p4vasp.Structure.Structure-class.html#setDirect,Method p4vasp.cStructure.Structure.setDirect()=p4vasp.cStructure.Structure-class.html#setDirect"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-500', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1035"></a><tt class="py-lineno">1035</tt>  <tt class="py-line"> </tt>
<a name="Structure.translate"></a><div id="Structure.translate-def"><a name="L1036"></a><tt class="py-lineno">1036</tt> <a class="py-toggle" href="#" id="Structure.translate-toggle" onclick="return toggle('Structure.translate');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#translate">translate</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">,</tt><tt class="py-param">selection</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.translate-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.translate-expanded"><a name="L1037"></a><tt class="py-lineno">1037</tt>  <tt class="py-line">        <tt class="py-docstring">"""Adds *v* to all (when *selection* is *None* )</tt> </tt>
<a name="L1038"></a><tt class="py-lineno">1038</tt>  <tt class="py-line"><tt class="py-docstring">    or specified (by the list of indexes in *selection* ) coordinates."""</tt> </tt>
<a name="L1039"></a><tt class="py-lineno">1039</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-501" class="py-name" targets="Function p4vasp.Selection.selection()=p4vasp.Selection-module.html#selection"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-501', 'selection', 'link-501');">selection</a></tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1040"></a><tt class="py-lineno">1040</tt>  <tt class="py-line">            <tt id="link-502" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-502', 'selection', 'link-501');">selection</a></tt><tt class="py-op">=</tt><tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-503" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-503', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1041"></a><tt class="py-lineno">1041</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-504" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-504', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt id="link-505" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-505', 'selection', 'link-501');">selection</a></tt><tt class="py-op">:</tt> </tt>
<a name="L1042"></a><tt class="py-lineno">1042</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-506" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-506', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-507" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-507', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">v</tt> </tt>
</div><a name="L1043"></a><tt class="py-lineno">1043</tt>  <tt class="py-line"> </tt>
<a name="Structure.transform"></a><div id="Structure.transform-def"><a name="L1044"></a><tt class="py-lineno">1044</tt> <a class="py-toggle" href="#" id="Structure.transform-toggle" onclick="return toggle('Structure.transform');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#transform">transform</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">m</tt><tt class="py-op">,</tt><tt class="py-param">selection</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.transform-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.transform-expanded"><a name="L1045"></a><tt class="py-lineno">1045</tt>  <tt class="py-line">        <tt class="py-docstring">"""Multiplies all (when *selection* is *None* )</tt> </tt>
<a name="L1046"></a><tt class="py-lineno">1046</tt>  <tt class="py-line"><tt class="py-docstring">    or specified (by the list of indexes in *selection* ) coordinates with matrix *m* ."""</tt> </tt>
<a name="L1047"></a><tt class="py-lineno">1047</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-508" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-508', 'selection', 'link-501');">selection</a></tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1048"></a><tt class="py-lineno">1048</tt>  <tt class="py-line">            <tt id="link-509" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-509', 'selection', 'link-501');">selection</a></tt><tt class="py-op">=</tt><tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-510" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-510', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1049"></a><tt class="py-lineno">1049</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-511" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-511', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt id="link-512" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-512', 'selection', 'link-501');">selection</a></tt><tt class="py-op">:</tt> </tt>
<a name="L1050"></a><tt class="py-lineno">1050</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-513" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-513', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt id="link-514" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-514', 'm', 'link-84');">m</a></tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-515" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-515', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L1051"></a><tt class="py-lineno">1051</tt>  <tt class="py-line"> </tt>
<a name="Structure.size"></a><div id="Structure.size-def"><a name="L1052"></a><tt class="py-lineno">1052</tt> <a class="py-toggle" href="#" id="Structure.size-toggle" onclick="return toggle('Structure.size');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#size">size</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">,</tt><tt class="py-param">y</tt><tt class="py-op">,</tt><tt class="py-param">z</tt><tt class="py-op">,</tt><tt class="py-param">selection</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.size-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.size-expanded"><a name="L1053"></a><tt class="py-lineno">1053</tt>  <tt class="py-line">        <tt class="py-docstring">"""Multiplies all (when *selection* is *None* )</tt> </tt>
<a name="L1054"></a><tt class="py-lineno">1054</tt>  <tt class="py-line"><tt class="py-docstring">    or specified (by the list of indexes in *selection* ) position vector components by (x,y,z):</tt> </tt>
<a name="L1055"></a><tt class="py-lineno">1055</tt>  <tt class="py-line"><tt class="py-docstring">    (X,Y,Z)-&gt;(x*X,y*Y,z*Z)</tt> </tt>
<a name="L1056"></a><tt class="py-lineno">1056</tt>  <tt class="py-line"><tt class="py-docstring">    This does not affect the basis.</tt> </tt>
<a name="L1057"></a><tt class="py-lineno">1057</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1058"></a><tt class="py-lineno">1058</tt>  <tt class="py-line"><tt class="py-docstring">    Note: This will affect the geometry differently in direct than in cartesian coordinates.</tt> </tt>
<a name="L1059"></a><tt class="py-lineno">1059</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1060"></a><tt class="py-lineno">1060</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-516" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-516', 'selection', 'link-501');">selection</a></tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1061"></a><tt class="py-lineno">1061</tt>  <tt class="py-line">            <tt id="link-517" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-517', 'selection', 'link-501');">selection</a></tt><tt class="py-op">=</tt><tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-518" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-518', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1062"></a><tt class="py-lineno">1062</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-519" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-519', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt id="link-520" class="py-name"><a title="p4vasp.Selection.selection" class="py-name" href="#" onclick="return doclink('link-520', 'selection', 'link-501');">selection</a></tt><tt class="py-op">:</tt> </tt>
<a name="L1063"></a><tt class="py-lineno">1063</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-521" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-521', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt id="link-522" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-522', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-523" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-523', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">y</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-524" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-524', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">z</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-525" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-525', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1064"></a><tt class="py-lineno">1064</tt>  <tt class="py-line"> </tt>
<a name="Structure.scale"></a><div id="Structure.scale-def"><a name="L1065"></a><tt class="py-lineno">1065</tt> <a class="py-toggle" href="#" id="Structure.scale-toggle" onclick="return toggle('Structure.scale');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#scale">scale</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">,</tt><tt class="py-param">y</tt><tt class="py-op">,</tt><tt class="py-param">z</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.scale-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.scale-expanded"><a name="L1066"></a><tt class="py-lineno">1066</tt>  <tt class="py-line">        <tt class="py-docstring">"""Changes the size of the system.</tt> </tt>
<a name="L1067"></a><tt class="py-lineno">1067</tt>  <tt class="py-line"><tt class="py-docstring">    Scales the basis vector components by (x,y,z) as follows::</tt> </tt>
<a name="L1068"></a><tt class="py-lineno">1068</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1069"></a><tt class="py-lineno">1069</tt>  <tt class="py-line"><tt class="py-docstring">      (b11,b12,b13) -&gt; (x*b11,y*b12,z*b13)</tt> </tt>
<a name="L1070"></a><tt class="py-lineno">1070</tt>  <tt class="py-line"><tt class="py-docstring">      (b21,b22,b23) -&gt; (x*b21,y*b22,z*b23)</tt> </tt>
<a name="L1071"></a><tt class="py-lineno">1071</tt>  <tt class="py-line"><tt class="py-docstring">      (b31,b32,b33) -&gt; (x*b31,y*b32,z*b33)</tt> </tt>
<a name="L1072"></a><tt class="py-lineno">1072</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1073"></a><tt class="py-lineno">1073</tt>  <tt class="py-line"><tt class="py-docstring">    If in Cartesian coordinates, the positions are transformed in the same way.</tt> </tt>
<a name="L1074"></a><tt class="py-lineno">1074</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1075"></a><tt class="py-lineno">1075</tt>  <tt class="py-line"> </tt>
<a name="L1076"></a><tt class="py-lineno">1076</tt>  <tt class="py-line">        <tt class="py-name">flag</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-526" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-526', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1077"></a><tt class="py-lineno">1077</tt>  <tt class="py-line"> </tt>
<a name="L1078"></a><tt class="py-lineno">1078</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-527" class="py-name"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-527', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1079"></a><tt class="py-lineno">1079</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt id="link-528" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-528', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">z</tt><tt class="py-op">)</tt> </tt>
<a name="L1080"></a><tt class="py-lineno">1080</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt id="link-529" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-529', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">z</tt><tt class="py-op">)</tt> </tt>
<a name="L1081"></a><tt class="py-lineno">1081</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt id="link-530" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-530', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">x</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">y</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">z</tt><tt class="py-op">)</tt> </tt>
<a name="L1082"></a><tt class="py-lineno">1082</tt>  <tt class="py-line"> </tt>
<a name="L1083"></a><tt class="py-lineno">1083</tt>  <tt class="py-line"> </tt>
<a name="L1084"></a><tt class="py-lineno">1084</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-531" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-531', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1085"></a><tt class="py-lineno">1085</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-532" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-532', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-533" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-533', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1086"></a><tt class="py-lineno">1086</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-534" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-534', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt id="link-535" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-535', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-536" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-536', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">y</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-537" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-537', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">z</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-538" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-538', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1087"></a><tt class="py-lineno">1087</tt>  <tt class="py-line"> </tt>
<a name="Structure.scaleBasis"></a><div id="Structure.scaleBasis-def"><a name="L1088"></a><tt class="py-lineno">1088</tt> <a class="py-toggle" href="#" id="Structure.scaleBasis-toggle" onclick="return toggle('Structure.scaleBasis');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#scaleBasis">scaleBasis</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">x</tt><tt class="py-op">,</tt><tt class="py-param">y</tt><tt class="py-op">,</tt><tt class="py-param">z</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.scaleBasis-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.scaleBasis-expanded"><a name="L1089"></a><tt class="py-lineno">1089</tt>  <tt class="py-line">        <tt class="py-docstring">"""Changes the size of the system.</tt> </tt>
<a name="L1090"></a><tt class="py-lineno">1090</tt>  <tt class="py-line"><tt class="py-docstring">    The basis vectors are multiplied by *x* , *y* and *z* as follows::</tt> </tt>
<a name="L1091"></a><tt class="py-lineno">1091</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1092"></a><tt class="py-lineno">1092</tt>  <tt class="py-line"><tt class="py-docstring">      (b11,b12,b13)-&gt; x*(b11,b12,b13)</tt> </tt>
<a name="L1093"></a><tt class="py-lineno">1093</tt>  <tt class="py-line"><tt class="py-docstring">      (b21,b22,b23)-&gt; y*(b21,b22,b23)</tt> </tt>
<a name="L1094"></a><tt class="py-lineno">1094</tt>  <tt class="py-line"><tt class="py-docstring">      (b31,b32,b33)-&gt; z*(b31,b32,b33)</tt> </tt>
<a name="L1095"></a><tt class="py-lineno">1095</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1096"></a><tt class="py-lineno">1096</tt>  <tt class="py-line"><tt class="py-docstring">    If the *Structure*  is in Cartesian coordinates, it is first transformed to direct and</tt> </tt>
<a name="L1097"></a><tt class="py-lineno">1097</tt>  <tt class="py-line"><tt class="py-docstring">    then transformed back to Cartesian.</tt> </tt>
<a name="L1098"></a><tt class="py-lineno">1098</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1099"></a><tt class="py-lineno">1099</tt>  <tt class="py-line"> </tt>
<a name="L1100"></a><tt class="py-lineno">1100</tt>  <tt class="py-line">        <tt class="py-name">flag</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-539" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-539', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1101"></a><tt class="py-lineno">1101</tt>  <tt class="py-line"> </tt>
<a name="L1102"></a><tt class="py-lineno">1102</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-540" class="py-name"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-540', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1103"></a><tt class="py-lineno">1103</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">x</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1104"></a><tt class="py-lineno">1104</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">y</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1105"></a><tt class="py-lineno">1105</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">z</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1106"></a><tt class="py-lineno">1106</tt>  <tt class="py-line"> </tt>
<a name="L1107"></a><tt class="py-lineno">1107</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">flag</tt><tt class="py-op">:</tt> </tt>
<a name="L1108"></a><tt class="py-lineno">1108</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-541" class="py-name"><a title="p4vasp.Structure.Structure.setCartesian" class="py-name" href="#" onclick="return doclink('link-541', 'setCartesian', 'link-478');">setCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1109"></a><tt class="py-lineno">1109</tt>  <tt class="py-line"> </tt>
<a name="Structure.dir2cart"></a><div id="Structure.dir2cart-def"><a name="L1110"></a><tt class="py-lineno">1110</tt> <a class="py-toggle" href="#" id="Structure.dir2cart-toggle" onclick="return toggle('Structure.dir2cart');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#dir2cart">dir2cart</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">,</tt><tt class="py-param">basis</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.dir2cart-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.dir2cart-expanded"><a name="L1111"></a><tt class="py-lineno">1111</tt>  <tt class="py-line">        <tt class="py-docstring">"""Convert vector *v* from direct to Cartesian coord.</tt> </tt>
<a name="L1112"></a><tt class="py-lineno">1112</tt>  <tt class="py-line"><tt class="py-docstring">    Optionaly the direct basis can be specified.</tt> </tt>
<a name="L1113"></a><tt class="py-lineno">1113</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1114"></a><tt class="py-lineno">1114</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">basis</tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1115"></a><tt class="py-lineno">1115</tt>  <tt class="py-line">            <tt class="py-name">basis</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt> </tt>
<a name="L1116"></a><tt class="py-lineno">1116</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
</div><a name="L1117"></a><tt class="py-lineno">1117</tt>  <tt class="py-line"> </tt>
<a name="Structure.cart2dir"></a><div id="Structure.cart2dir-def"><a name="L1118"></a><tt class="py-lineno">1118</tt> <a class="py-toggle" href="#" id="Structure.cart2dir-toggle" onclick="return toggle('Structure.cart2dir');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#cart2dir">cart2dir</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">,</tt><tt class="py-param">basis</tt><tt class="py-op">=</tt><tt class="py-name">None</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.cart2dir-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.cart2dir-expanded"><a name="L1119"></a><tt class="py-lineno">1119</tt>  <tt class="py-line">        <tt class="py-docstring">"""Convert vector *v* from Cartesian to direct coord.</tt> </tt>
<a name="L1120"></a><tt class="py-lineno">1120</tt>  <tt class="py-line"><tt class="py-docstring">    Optionaly the reciprocal basis can be specified.</tt> </tt>
<a name="L1121"></a><tt class="py-lineno">1121</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1122"></a><tt class="py-lineno">1122</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">basis</tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1123"></a><tt class="py-lineno">1123</tt>  <tt class="py-line">            <tt class="py-name">basis</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-542" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-542', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1124"></a><tt class="py-lineno">1124</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt id="link-543" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-543', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">v</tt><tt class="py-op">*</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1125"></a><tt class="py-lineno">1125</tt>  <tt class="py-line"> </tt>
<a name="Structure.dirVectorToUnitCell"></a><div id="Structure.dirVectorToUnitCell-def"><a name="L1126"></a><tt class="py-lineno">1126</tt> <a class="py-toggle" href="#" id="Structure.dirVectorToUnitCell-toggle" onclick="return toggle('Structure.dirVectorToUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#dirVectorToUnitCell">dirVectorToUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.dirVectorToUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.dirVectorToUnitCell-expanded"><a name="L1127"></a><tt class="py-lineno">1127</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* in direct coordinates to the unit cell."""</tt> </tt>
<a name="L1128"></a><tt class="py-lineno">1128</tt>  <tt class="py-line">        <tt class="py-name">u</tt><tt class="py-op">=</tt><tt id="link-544" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-544', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">)</tt> </tt>
<a name="L1129"></a><tt class="py-lineno">1129</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-545" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-545', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">:</tt> </tt>
<a name="L1130"></a><tt class="py-lineno">1130</tt>  <tt class="py-line">            <tt class="py-name">x</tt><tt class="py-op">=</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt id="link-546" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-546', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">%</tt><tt class="py-number">1.0</tt> </tt>
<a name="L1131"></a><tt class="py-lineno">1131</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">x</tt><tt class="py-op">&lt;</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L1132"></a><tt class="py-lineno">1132</tt>  <tt class="py-line">                <tt class="py-name">x</tt><tt class="py-op">=</tt><tt class="py-name">x</tt><tt class="py-op">+</tt><tt class="py-number">1.0</tt> </tt>
<a name="L1133"></a><tt class="py-lineno">1133</tt>  <tt class="py-line">            <tt class="py-name">u</tt><tt class="py-op">[</tt><tt id="link-547" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-547', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">x</tt> </tt>
<a name="L1134"></a><tt class="py-lineno">1134</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">u</tt> </tt>
</div><a name="L1135"></a><tt class="py-lineno">1135</tt>  <tt class="py-line"> </tt>
<a name="Structure.dirVectorToCenteredUnitCell"></a><div id="Structure.dirVectorToCenteredUnitCell-def"><a name="L1136"></a><tt class="py-lineno">1136</tt> <a class="py-toggle" href="#" id="Structure.dirVectorToCenteredUnitCell-toggle" onclick="return toggle('Structure.dirVectorToCenteredUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#dirVectorToCenteredUnitCell">dirVectorToCenteredUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.dirVectorToCenteredUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.dirVectorToCenteredUnitCell-expanded"><a name="L1137"></a><tt class="py-lineno">1137</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* in direct coordinates to the unit cell centered at the origin (0,0,0)."""</tt> </tt>
<a name="L1138"></a><tt class="py-lineno">1138</tt>  <tt class="py-line">        <tt class="py-name">u</tt><tt class="py-op">=</tt><tt id="link-548" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-548', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">)</tt> </tt>
<a name="L1139"></a><tt class="py-lineno">1139</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-549" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-549', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">:</tt> </tt>
<a name="L1140"></a><tt class="py-lineno">1140</tt>  <tt class="py-line">            <tt class="py-name">x</tt><tt class="py-op">=</tt><tt class="py-op">(</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">[</tt><tt id="link-550" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-550', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">%</tt><tt class="py-number">1.0</tt><tt class="py-op">)</tt><tt class="py-op">+</tt><tt class="py-number">2.0</tt><tt class="py-op">)</tt><tt class="py-op">%</tt><tt class="py-number">1.0</tt> </tt>
<a name="L1141"></a><tt class="py-lineno">1141</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">x</tt><tt class="py-op">&gt;</tt><tt class="py-number">0.5</tt><tt class="py-op">:</tt> </tt>
<a name="L1142"></a><tt class="py-lineno">1142</tt>  <tt class="py-line">                <tt class="py-name">x</tt><tt class="py-op">-=</tt><tt class="py-number">1.0</tt> </tt>
<a name="L1143"></a><tt class="py-lineno">1143</tt>  <tt class="py-line">            <tt class="py-name">u</tt><tt class="py-op">[</tt><tt id="link-551" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-551', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">x</tt> </tt>
<a name="L1144"></a><tt class="py-lineno">1144</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">u</tt> </tt>
</div><a name="L1145"></a><tt class="py-lineno">1145</tt>  <tt class="py-line"> </tt>
<a name="Structure.cartVectorToUnitCell"></a><div id="Structure.cartVectorToUnitCell-def"><a name="L1146"></a><tt class="py-lineno">1146</tt> <a class="py-toggle" href="#" id="Structure.cartVectorToUnitCell-toggle" onclick="return toggle('Structure.cartVectorToUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#cartVectorToUnitCell">cartVectorToUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.cartVectorToUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.cartVectorToUnitCell-expanded"><a name="L1147"></a><tt class="py-lineno">1147</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* in Cartesian coordinates to the unit cell."""</tt> </tt>
<a name="L1148"></a><tt class="py-lineno">1148</tt>  <tt class="py-line">        <tt class="py-name">rv</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-552" class="py-name" targets="Method p4vasp.Structure.Structure.cart2dir()=p4vasp.Structure.Structure-class.html#cart2dir,Method p4vasp.cStructure.Structure.cart2dir()=p4vasp.cStructure.Structure-class.html#cart2dir"><a title="p4vasp.Structure.Structure.cart2dir
p4vasp.cStructure.Structure.cart2dir" class="py-name" href="#" onclick="return doclink('link-552', 'cart2dir', 'link-552');">cart2dir</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L1149"></a><tt class="py-lineno">1149</tt>  <tt class="py-line">        <tt class="py-name">rrv</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-553" class="py-name" targets="Method p4vasp.Structure.Structure.dirVectorToUnitCell()=p4vasp.Structure.Structure-class.html#dirVectorToUnitCell,Method p4vasp.cStructure.Structure.dirVectorToUnitCell()=p4vasp.cStructure.Structure-class.html#dirVectorToUnitCell"><a title="p4vasp.Structure.Structure.dirVectorToUnitCell
p4vasp.cStructure.Structure.dirVectorToUnitCell" class="py-name" href="#" onclick="return doclink('link-553', 'dirVectorToUnitCell', 'link-553');">dirVectorToUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">rv</tt><tt class="py-op">)</tt> </tt>
<a name="L1150"></a><tt class="py-lineno">1150</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-554" class="py-name" targets="Method p4vasp.Structure.Structure.dir2cart()=p4vasp.Structure.Structure-class.html#dir2cart,Method p4vasp.cStructure.Structure.dir2cart()=p4vasp.cStructure.Structure-class.html#dir2cart"><a title="p4vasp.Structure.Structure.dir2cart
p4vasp.cStructure.Structure.dir2cart" class="py-name" href="#" onclick="return doclink('link-554', 'dir2cart', 'link-554');">dir2cart</a></tt><tt class="py-op">(</tt><tt class="py-name">rrv</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1151"></a><tt class="py-lineno">1151</tt>  <tt class="py-line"> </tt>
<a name="Structure.cartVectorToCenteredUnitCell"></a><div id="Structure.cartVectorToCenteredUnitCell-def"><a name="L1152"></a><tt class="py-lineno">1152</tt> <a class="py-toggle" href="#" id="Structure.cartVectorToCenteredUnitCell-toggle" onclick="return toggle('Structure.cartVectorToCenteredUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#cartVectorToCenteredUnitCell">cartVectorToCenteredUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.cartVectorToCenteredUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.cartVectorToCenteredUnitCell-expanded"><a name="L1153"></a><tt class="py-lineno">1153</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* in Cartesian coordinates to the unit cell centered at the origin (0,0,0)."""</tt> </tt>
<a name="L1154"></a><tt class="py-lineno">1154</tt>  <tt class="py-line">        <tt class="py-name">rv</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-555" class="py-name"><a title="p4vasp.Structure.Structure.cart2dir
p4vasp.cStructure.Structure.cart2dir" class="py-name" href="#" onclick="return doclink('link-555', 'cart2dir', 'link-552');">cart2dir</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L1155"></a><tt class="py-lineno">1155</tt>  <tt class="py-line">        <tt class="py-name">rrv</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-556" class="py-name" targets="Method p4vasp.Structure.Structure.dirVectorToCenteredUnitCell()=p4vasp.Structure.Structure-class.html#dirVectorToCenteredUnitCell,Method p4vasp.cStructure.Structure.dirVectorToCenteredUnitCell()=p4vasp.cStructure.Structure-class.html#dirVectorToCenteredUnitCell"><a title="p4vasp.Structure.Structure.dirVectorToCenteredUnitCell
p4vasp.cStructure.Structure.dirVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-556', 'dirVectorToCenteredUnitCell', 'link-556');">dirVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">rv</tt><tt class="py-op">)</tt> </tt>
<a name="L1156"></a><tt class="py-lineno">1156</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-557" class="py-name"><a title="p4vasp.Structure.Structure.dir2cart
p4vasp.cStructure.Structure.dir2cart" class="py-name" href="#" onclick="return doclink('link-557', 'dir2cart', 'link-554');">dir2cart</a></tt><tt class="py-op">(</tt><tt class="py-name">rrv</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1157"></a><tt class="py-lineno">1157</tt>  <tt class="py-line"> </tt>
<a name="Structure.vectorToUnitCell"></a><div id="Structure.vectorToUnitCell-def"><a name="L1158"></a><tt class="py-lineno">1158</tt> <a class="py-toggle" href="#" id="Structure.vectorToUnitCell-toggle" onclick="return toggle('Structure.vectorToUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#vectorToUnitCell">vectorToUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.vectorToUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.vectorToUnitCell-expanded"><a name="L1159"></a><tt class="py-lineno">1159</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* to the unit cell.</tt> </tt>
<a name="L1160"></a><tt class="py-lineno">1160</tt>  <tt class="py-line"><tt class="py-docstring">    If *self.isCartesian()* , the *self.cartVectorToUnitCell(v)* is returned else</tt> </tt>
<a name="L1161"></a><tt class="py-lineno">1161</tt>  <tt class="py-line"><tt class="py-docstring">    *self.dirVectorToUnitCell(v)* .</tt> </tt>
<a name="L1162"></a><tt class="py-lineno">1162</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1163"></a><tt class="py-lineno">1163</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-558" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-558', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1164"></a><tt class="py-lineno">1164</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-559" class="py-name" targets="Method p4vasp.Structure.Structure.cartVectorToUnitCell()=p4vasp.Structure.Structure-class.html#cartVectorToUnitCell,Method p4vasp.cStructure.Structure.cartVectorToUnitCell()=p4vasp.cStructure.Structure-class.html#cartVectorToUnitCell"><a title="p4vasp.Structure.Structure.cartVectorToUnitCell
p4vasp.cStructure.Structure.cartVectorToUnitCell" class="py-name" href="#" onclick="return doclink('link-559', 'cartVectorToUnitCell', 'link-559');">cartVectorToUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L1165"></a><tt class="py-lineno">1165</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1166"></a><tt class="py-lineno">1166</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-560" class="py-name"><a title="p4vasp.Structure.Structure.dirVectorToUnitCell
p4vasp.cStructure.Structure.dirVectorToUnitCell" class="py-name" href="#" onclick="return doclink('link-560', 'dirVectorToUnitCell', 'link-553');">dirVectorToUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1167"></a><tt class="py-lineno">1167</tt>  <tt class="py-line"> </tt>
<a name="Structure.vectorToCenteredUnitCell"></a><div id="Structure.vectorToCenteredUnitCell-def"><a name="L1168"></a><tt class="py-lineno">1168</tt> <a class="py-toggle" href="#" id="Structure.vectorToCenteredUnitCell-toggle" onclick="return toggle('Structure.vectorToCenteredUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#vectorToCenteredUnitCell">vectorToCenteredUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">v</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.vectorToCenteredUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.vectorToCenteredUnitCell-expanded"><a name="L1169"></a><tt class="py-lineno">1169</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map vector *v* to the unit cell centered at the origin (0,0,0).</tt> </tt>
<a name="L1170"></a><tt class="py-lineno">1170</tt>  <tt class="py-line"><tt class="py-docstring">    If *self.isCartesian()* , the *self.cartVectorToCenteredUnitCell(v)* is returned else</tt> </tt>
<a name="L1171"></a><tt class="py-lineno">1171</tt>  <tt class="py-line"><tt class="py-docstring">    *self.dirVectorToCenteredUnitCell(v)* .</tt> </tt>
<a name="L1172"></a><tt class="py-lineno">1172</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1173"></a><tt class="py-lineno">1173</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-561" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-561', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1174"></a><tt class="py-lineno">1174</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-562" class="py-name" targets="Method p4vasp.Structure.Structure.cartVectorToCenteredUnitCell()=p4vasp.Structure.Structure-class.html#cartVectorToCenteredUnitCell,Method p4vasp.cStructure.Structure.cartVectorToCenteredUnitCell()=p4vasp.cStructure.Structure-class.html#cartVectorToCenteredUnitCell"><a title="p4vasp.Structure.Structure.cartVectorToCenteredUnitCell
p4vasp.cStructure.Structure.cartVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-562', 'cartVectorToCenteredUnitCell', 'link-562');">cartVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
<a name="L1175"></a><tt class="py-lineno">1175</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1176"></a><tt class="py-lineno">1176</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-563" class="py-name"><a title="p4vasp.Structure.Structure.dirVectorToCenteredUnitCell
p4vasp.cStructure.Structure.dirVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-563', 'dirVectorToCenteredUnitCell', 'link-556');">dirVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1177"></a><tt class="py-lineno">1177</tt>  <tt class="py-line"> </tt>
<a name="Structure.toCenteredUnitCell"></a><div id="Structure.toCenteredUnitCell-def"><a name="L1178"></a><tt class="py-lineno">1178</tt> <a class="py-toggle" href="#" id="Structure.toCenteredUnitCell-toggle" onclick="return toggle('Structure.toCenteredUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#toCenteredUnitCell">toCenteredUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.toCenteredUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.toCenteredUnitCell-expanded"><a name="L1179"></a><tt class="py-lineno">1179</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map all positions to the unit cell centered at the origin (0,0,0)."""</tt> </tt>
<a name="L1180"></a><tt class="py-lineno">1180</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-564" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-564', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1181"></a><tt class="py-lineno">1181</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-565" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-565', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-566" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-566', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1182"></a><tt class="py-lineno">1182</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-567" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-567', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-568" class="py-name"><a title="p4vasp.Structure.Structure.cartVectorToCenteredUnitCell
p4vasp.cStructure.Structure.cartVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-568', 'cartVectorToCenteredUnitCell', 'link-562');">cartVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-569" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-569', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1183"></a><tt class="py-lineno">1183</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1184"></a><tt class="py-lineno">1184</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-570" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-570', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-571" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-571', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1185"></a><tt class="py-lineno">1185</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-572" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-572', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-573" class="py-name"><a title="p4vasp.Structure.Structure.dirVectorToCenteredUnitCell
p4vasp.cStructure.Structure.dirVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-573', 'dirVectorToCenteredUnitCell', 'link-556');">dirVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-574" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-574', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1186"></a><tt class="py-lineno">1186</tt>  <tt class="py-line"> </tt>
<a name="Structure.toUnitCell"></a><div id="Structure.toUnitCell-def"><a name="L1187"></a><tt class="py-lineno">1187</tt> <a class="py-toggle" href="#" id="Structure.toUnitCell-toggle" onclick="return toggle('Structure.toUnitCell');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#toUnitCell">toUnitCell</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.toUnitCell-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.toUnitCell-expanded"><a name="L1188"></a><tt class="py-lineno">1188</tt>  <tt class="py-line">        <tt class="py-docstring">"""Map all positions to the unit cell."""</tt> </tt>
<a name="L1189"></a><tt class="py-lineno">1189</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-575" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-575', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1190"></a><tt class="py-lineno">1190</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-576" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-576', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-577" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-577', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1191"></a><tt class="py-lineno">1191</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-578" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-578', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-579" class="py-name"><a title="p4vasp.Structure.Structure.cartVectorToUnitCell
p4vasp.cStructure.Structure.cartVectorToUnitCell" class="py-name" href="#" onclick="return doclink('link-579', 'cartVectorToUnitCell', 'link-559');">cartVectorToUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-580" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-580', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1192"></a><tt class="py-lineno">1192</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1193"></a><tt class="py-lineno">1193</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-581" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-581', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-582" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-582', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1194"></a><tt class="py-lineno">1194</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-583" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-583', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-584" class="py-name"><a title="p4vasp.Structure.Structure.dirVectorToUnitCell
p4vasp.cStructure.Structure.dirVectorToUnitCell" class="py-name" href="#" onclick="return doclink('link-584', 'dirVectorToUnitCell', 'link-553');">dirVectorToUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-585" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-585', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1195"></a><tt class="py-lineno">1195</tt>  <tt class="py-line"> </tt>
<a name="Structure.mindistCartVectors"></a><div id="Structure.mindistCartVectors-def"><a name="L1196"></a><tt class="py-lineno">1196</tt> <a class="py-toggle" href="#" id="Structure.mindistCartVectors-toggle" onclick="return toggle('Structure.mindistCartVectors');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#mindistCartVectors">mindistCartVectors</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">a</tt><tt class="py-op">,</tt><tt class="py-param">b</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.mindistCartVectors-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.mindistCartVectors-expanded"><a name="L1197"></a><tt class="py-lineno">1197</tt>  <tt class="py-line">        <tt class="py-docstring">"""Return the minimal distance between the **cartesian** vectors *a* and *b* in periodical cell.</tt> </tt>
<a name="L1198"></a><tt class="py-lineno">1198</tt>  <tt class="py-line"><tt class="py-docstring">    More precisely, return the min(|v|), where</tt> </tt>
<a name="L1199"></a><tt class="py-lineno">1199</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1200"></a><tt class="py-lineno">1200</tt>  <tt class="py-line"><tt class="py-docstring">          v=Aijk-Blmn;</tt> </tt>
<a name="L1201"></a><tt class="py-lineno">1201</tt>  <tt class="py-line"><tt class="py-docstring">          Aijk=a+i*basis[0]+j*basis[1]+k*basis[2]</tt> </tt>
<a name="L1202"></a><tt class="py-lineno">1202</tt>  <tt class="py-line"><tt class="py-docstring">          Blmn=b+l*basis[0]+m*basis[1]+n*basis[2]</tt> </tt>
<a name="L1203"></a><tt class="py-lineno">1203</tt>  <tt class="py-line"><tt class="py-docstring">          for arbitrary integral i,j,k,l,m,n.</tt> </tt>
<a name="L1204"></a><tt class="py-lineno">1204</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1205"></a><tt class="py-lineno">1205</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-586" class="py-name"><a title="p4vasp.Structure.Structure.cartVectorToCenteredUnitCell
p4vasp.cStructure.Structure.cartVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-586', 'cartVectorToCenteredUnitCell', 'link-562');">cartVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">b</tt><tt class="py-op">-</tt><tt class="py-name">a</tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-587" class="py-name" targets="Method p4vasp.cmatrix.Vector.length()=p4vasp.cmatrix.Vector-class.html#length,Method p4vasp.matrix.Vector.length()=p4vasp.matrix.Vector-class.html#length"><a title="p4vasp.cmatrix.Vector.length
p4vasp.matrix.Vector.length" class="py-name" href="#" onclick="return doclink('link-587', 'length', 'link-587');">length</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1206"></a><tt class="py-lineno">1206</tt>  <tt class="py-line"> </tt>
<a name="Structure.mindistDirVectors"></a><div id="Structure.mindistDirVectors-def"><a name="L1207"></a><tt class="py-lineno">1207</tt> <a class="py-toggle" href="#" id="Structure.mindistDirVectors-toggle" onclick="return toggle('Structure.mindistDirVectors');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#mindistDirVectors">mindistDirVectors</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">a</tt><tt class="py-op">,</tt><tt class="py-param">b</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.mindistDirVectors-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.mindistDirVectors-expanded"><a name="L1208"></a><tt class="py-lineno">1208</tt>  <tt class="py-line">        <tt class="py-docstring">"""Return the minimal (cartesian) distance between the **direct** vectors *a* and *b* in periodical cell.</tt> </tt>
<a name="L1209"></a><tt class="py-lineno">1209</tt>  <tt class="py-line"><tt class="py-docstring">    More precisely, return the min(|v|), where</tt> </tt>
<a name="L1210"></a><tt class="py-lineno">1210</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1211"></a><tt class="py-lineno">1211</tt>  <tt class="py-line"><tt class="py-docstring">          v=Aijk-Blmn;</tt> </tt>
<a name="L1212"></a><tt class="py-lineno">1212</tt>  <tt class="py-line"><tt class="py-docstring">          Aijk=dir2cart(a)+i*basis[0]+j*basis[1]+k*basis[2]</tt> </tt>
<a name="L1213"></a><tt class="py-lineno">1213</tt>  <tt class="py-line"><tt class="py-docstring">          Blmn=dir2cart(b)+l*basis[0]+m*basis[1]+n*basis[2]</tt> </tt>
<a name="L1214"></a><tt class="py-lineno">1214</tt>  <tt class="py-line"><tt class="py-docstring">          for arbitrary integral i,j,k,l,m,n.</tt> </tt>
<a name="L1215"></a><tt class="py-lineno">1215</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1216"></a><tt class="py-lineno">1216</tt>  <tt class="py-line">        <tt class="py-name">a</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-588" class="py-name"><a title="p4vasp.Structure.Structure.dir2cart
p4vasp.cStructure.Structure.dir2cart" class="py-name" href="#" onclick="return doclink('link-588', 'dir2cart', 'link-554');">dir2cart</a></tt><tt class="py-op">(</tt><tt class="py-name">a</tt><tt class="py-op">)</tt> </tt>
<a name="L1217"></a><tt class="py-lineno">1217</tt>  <tt class="py-line">        <tt class="py-name">b</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-589" class="py-name"><a title="p4vasp.Structure.Structure.dir2cart
p4vasp.cStructure.Structure.dir2cart" class="py-name" href="#" onclick="return doclink('link-589', 'dir2cart', 'link-554');">dir2cart</a></tt><tt class="py-op">(</tt><tt class="py-name">b</tt><tt class="py-op">)</tt> </tt>
<a name="L1218"></a><tt class="py-lineno">1218</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-590" class="py-name"><a title="p4vasp.Structure.Structure.cartVectorToCenteredUnitCell
p4vasp.cStructure.Structure.cartVectorToCenteredUnitCell" class="py-name" href="#" onclick="return doclink('link-590', 'cartVectorToCenteredUnitCell', 'link-562');">cartVectorToCenteredUnitCell</a></tt><tt class="py-op">(</tt><tt class="py-name">b</tt><tt class="py-op">-</tt><tt class="py-name">a</tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-591" class="py-name"><a title="p4vasp.cmatrix.Vector.length
p4vasp.matrix.Vector.length" class="py-name" href="#" onclick="return doclink('link-591', 'length', 'link-587');">length</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1219"></a><tt class="py-lineno">1219</tt>  <tt class="py-line"> </tt>
<a name="Structure.dof2index"></a><div id="Structure.dof2index-def"><a name="L1220"></a><tt class="py-lineno">1220</tt> <a class="py-toggle" href="#" id="Structure.dof2index-toggle" onclick="return toggle('Structure.dof2index');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#dof2index">dof2index</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">dof</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.dof2index-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.dof2index-expanded"><a name="L1221"></a><tt class="py-lineno">1221</tt>  <tt class="py-line">        <tt class="py-docstring">"""Convert the degree of freedom *dof* to indexes.</tt> </tt>
<a name="L1222"></a><tt class="py-lineno">1222</tt>  <tt class="py-line"><tt class="py-docstring">    Argument *dof* specifies the degree of freedom.</tt> </tt>
<a name="L1223"></a><tt class="py-lineno">1223</tt>  <tt class="py-line"><tt class="py-docstring">    A tuple with atom number and direction (x=0,y=1,z=2) index is returned.</tt> </tt>
<a name="L1224"></a><tt class="py-lineno">1224</tt>  <tt class="py-line"><tt class="py-docstring">    When not *isSelective()* , the return value is (dof/3, dof%3),</tt> </tt>
<a name="L1225"></a><tt class="py-lineno">1225</tt>  <tt class="py-line"><tt class="py-docstring">    otherwise this depends on which degrees of freedom are selected.</tt> </tt>
<a name="L1226"></a><tt class="py-lineno">1226</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1227"></a><tt class="py-lineno">1227</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-592" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-592', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1228"></a><tt class="py-lineno">1228</tt>  <tt class="py-line">            <tt class="py-name">cdof</tt> <tt class="py-op">=</tt> <tt class="py-number">0</tt> </tt>
<a name="L1229"></a><tt class="py-lineno">1229</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-593" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-593', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-594" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-594', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1230"></a><tt class="py-lineno">1230</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt class="py-name">j</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1231"></a><tt class="py-lineno">1231</tt>  <tt class="py-line">                    <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-595" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-595', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">:</tt> </tt>
<a name="L1232"></a><tt class="py-lineno">1232</tt>  <tt class="py-line">                        <tt class="py-keyword">if</tt> <tt class="py-name">cdof</tt><tt class="py-op">==</tt><tt class="py-name">dof</tt><tt class="py-op">:</tt> </tt>
<a name="L1233"></a><tt class="py-lineno">1233</tt>  <tt class="py-line">                            <tt class="py-keyword">return</tt> <tt id="link-596" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-596', 'i', 'link-58');">i</a></tt><tt class="py-op">,</tt><tt class="py-name">j</tt> </tt>
<a name="L1234"></a><tt class="py-lineno">1234</tt>  <tt class="py-line">                        <tt class="py-name">cdof</tt><tt class="py-op">=</tt><tt class="py-name">cdof</tt><tt class="py-op">+</tt><tt class="py-number">1</tt> </tt>
<a name="L1235"></a><tt class="py-lineno">1235</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1236"></a><tt class="py-lineno">1236</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">dof</tt><tt class="py-op">/</tt><tt class="py-number">3</tt><tt class="py-op">,</tt><tt class="py-name">dof</tt><tt class="py-op">%</tt><tt class="py-number">3</tt> </tt>
</div><a name="L1237"></a><tt class="py-lineno">1237</tt>  <tt class="py-line"> </tt>
<a name="Structure.index2dof"></a><div id="Structure.index2dof-def"><a name="L1238"></a><tt class="py-lineno">1238</tt> <a class="py-toggle" href="#" id="Structure.index2dof-toggle" onclick="return toggle('Structure.index2dof');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#index2dof">index2dof</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">index</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.index2dof-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.index2dof-expanded"><a name="L1239"></a><tt class="py-lineno">1239</tt>  <tt class="py-line">        <tt class="py-docstring">"""Convert the index(es) to the degree of freedom (dof).</tt> </tt>
<a name="L1240"></a><tt class="py-lineno">1240</tt>  <tt class="py-line"><tt class="py-docstring">    The *index* parameter can be either a atom index or a tuple</tt> </tt>
<a name="L1241"></a><tt class="py-lineno">1241</tt>  <tt class="py-line"><tt class="py-docstring">    containing atomnumber and direction (x=0,y=1,z=2).</tt> </tt>
<a name="L1242"></a><tt class="py-lineno">1242</tt>  <tt class="py-line"><tt class="py-docstring">    When not *isSelective()* , the return value is 3*(atom_index)+direction,</tt> </tt>
<a name="L1243"></a><tt class="py-lineno">1243</tt>  <tt class="py-line"><tt class="py-docstring">    otherwise this depends on which degrees of freedom are selected.</tt> </tt>
<a name="L1244"></a><tt class="py-lineno">1244</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1245"></a><tt class="py-lineno">1245</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">index</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1246"></a><tt class="py-lineno">1246</tt>  <tt class="py-line">            <tt class="py-name">dir</tt><tt class="py-op">=</tt><tt class="py-number">0</tt> </tt>
<a name="L1247"></a><tt class="py-lineno">1247</tt>  <tt class="py-line">            <tt class="py-name">I</tt><tt class="py-op">=</tt><tt class="py-name">index</tt> </tt>
<a name="L1248"></a><tt class="py-lineno">1248</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1249"></a><tt class="py-lineno">1249</tt>  <tt class="py-line">            <tt class="py-name">I</tt><tt class="py-op">,</tt><tt class="py-name">dir</tt><tt class="py-op">=</tt><tt class="py-name">index</tt> </tt>
<a name="L1250"></a><tt class="py-lineno">1250</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-597" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-597', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1251"></a><tt class="py-lineno">1251</tt>  <tt class="py-line">            <tt class="py-name">cdof</tt> <tt class="py-op">=</tt> <tt class="py-number">0</tt> </tt>
<a name="L1252"></a><tt class="py-lineno">1252</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-598" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-598', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-599" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-599', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1253"></a><tt class="py-lineno">1253</tt>  <tt class="py-line">                <tt class="py-keyword">for</tt> <tt class="py-name">j</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">3</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1254"></a><tt class="py-lineno">1254</tt>  <tt class="py-line">                    <tt class="py-keyword">if</tt> <tt class="py-name">string</tt><tt class="py-op">.</tt><tt class="py-name">upper</tt><tt class="py-op">(</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-600" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-600', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> <tt class="py-keyword">in</tt> <tt class="py-op">[</tt><tt class="py-string">"T"</tt><tt class="py-op">,</tt><tt class="py-string">".TRUE."</tt><tt class="py-op">]</tt><tt class="py-op">:</tt> </tt>
<a name="L1255"></a><tt class="py-lineno">1255</tt>  <tt class="py-line">                        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt id="link-601" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-601', 'i', 'link-58');">i</a></tt><tt class="py-op">==</tt><tt class="py-name">I</tt><tt class="py-op">)</tt> <tt class="py-keyword">and</tt> <tt class="py-op">(</tt><tt class="py-name">j</tt><tt class="py-op">==</tt><tt class="py-name">dir</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1256"></a><tt class="py-lineno">1256</tt>  <tt class="py-line">                            <tt class="py-keyword">return</tt> <tt class="py-name">cdof</tt> </tt>
<a name="L1257"></a><tt class="py-lineno">1257</tt>  <tt class="py-line">                        <tt class="py-name">cdof</tt><tt class="py-op">=</tt><tt class="py-name">cdof</tt><tt class="py-op">+</tt><tt class="py-number">1</tt> </tt>
<a name="L1258"></a><tt class="py-lineno">1258</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
<a name="L1259"></a><tt class="py-lineno">1259</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1260"></a><tt class="py-lineno">1260</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-number">3</tt><tt class="py-op">*</tt><tt class="py-name">I</tt><tt class="py-op">+</tt><tt class="py-name">dir</tt> </tt>
</div><a name="L1261"></a><tt class="py-lineno">1261</tt>  <tt class="py-line"> </tt>
<a name="Structure.writexml"></a><div id="Structure.writexml-def"><a name="L1262"></a><tt class="py-lineno">1262</tt> <a class="py-toggle" href="#" id="Structure.writexml-toggle" onclick="return toggle('Structure.writexml');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#writexml">writexml</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">,</tt><tt class="py-param">indent</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-param">extended</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.writexml-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.writexml-expanded"><a name="L1263"></a><tt class="py-lineno">1263</tt>  <tt class="py-line">        <tt class="py-docstring">"""Write *Structure* in xml representation.</tt> </tt>
<a name="L1264"></a><tt class="py-lineno">1264</tt>  <tt class="py-line"><tt class="py-docstring">    Tags are indented by indent*INDENT (*INDENT* contains two whitespaces by default,</tt> </tt>
<a name="L1265"></a><tt class="py-lineno">1265</tt>  <tt class="py-line"><tt class="py-docstring">    it is defined in the p4vasp.__init__.)</tt> </tt>
<a name="L1266"></a><tt class="py-lineno">1266</tt>  <tt class="py-line"><tt class="py-docstring">    If *extended* is true, also the redundant informations are written (reciprocal basis and volume).</tt> </tt>
<a name="L1267"></a><tt class="py-lineno">1267</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1268"></a><tt class="py-lineno">1268</tt>  <tt class="py-line">        <tt class="py-name">in0</tt>  <tt class="py-op">=</tt><tt id="link-602" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-602', 'indent', 'link-201');">indent</a></tt><tt class="py-op">*</tt><tt id="link-603" class="py-name"><a title="p4vasp.Array.INDENT
p4vasp.Dictionary.INDENT
p4vasp.GraphCanvas.INDENT
p4vasp.GraphPM.INDENT
p4vasp.INDENT
p4vasp.Property.INDENT
p4vasp.Structure.INDENT
p4vasp.graph.INDENT
p4vasp.repository.INDENT
p4vasp.store.INDENT
p4vasp.util.INDENT" class="py-name" href="#" onclick="return doclink('link-603', 'INDENT', 'link-202');">INDENT</a></tt> </tt>
<a name="L1269"></a><tt class="py-lineno">1269</tt>  <tt class="py-line">        <tt class="py-name">in1</tt> <tt class="py-op">=</tt><tt class="py-op">(</tt><tt id="link-604" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-604', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">*</tt><tt id="link-605" class="py-name"><a title="p4vasp.Array.INDENT
p4vasp.Dictionary.INDENT
p4vasp.GraphCanvas.INDENT
p4vasp.GraphPM.INDENT
p4vasp.INDENT
p4vasp.Property.INDENT
p4vasp.Structure.INDENT
p4vasp.graph.INDENT
p4vasp.repository.INDENT
p4vasp.store.INDENT
p4vasp.util.INDENT" class="py-name" href="#" onclick="return doclink('link-605', 'INDENT', 'link-202');">INDENT</a></tt> </tt>
<a name="L1270"></a><tt class="py-lineno">1270</tt>  <tt class="py-line">        <tt class="py-name">in2</tt> <tt class="py-op">=</tt><tt class="py-op">(</tt><tt id="link-606" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-606', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">2</tt><tt class="py-op">)</tt><tt class="py-op">*</tt><tt id="link-607" class="py-name"><a title="p4vasp.Array.INDENT
p4vasp.Dictionary.INDENT
p4vasp.GraphCanvas.INDENT
p4vasp.GraphPM.INDENT
p4vasp.INDENT
p4vasp.Property.INDENT
p4vasp.Structure.INDENT
p4vasp.graph.INDENT
p4vasp.repository.INDENT
p4vasp.store.INDENT
p4vasp.util.INDENT" class="py-name" href="#" onclick="return doclink('link-607', 'INDENT', 'link-202');">INDENT</a></tt> </tt>
<a name="L1271"></a><tt class="py-lineno">1271</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-608" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-608', 'name', 'link-41');">name</a></tt> <tt class="py-keyword">is</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1272"></a><tt class="py-lineno">1272</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-609" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-609', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1273"></a><tt class="py-lineno">1273</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-610" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-610', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;structure coordinates="cartesian"&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in0</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1274"></a><tt class="py-lineno">1274</tt>  <tt class="py-line">            <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1275"></a><tt class="py-lineno">1275</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-611" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-611', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;structure coordinates="direct"&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in0</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1276"></a><tt class="py-lineno">1276</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1277"></a><tt class="py-lineno">1277</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-612" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-612', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1278"></a><tt class="py-lineno">1278</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-613" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-613', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;structure name="%s" coordinates="cartesian"&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in0</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-614" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-614', 'name', 'link-41');">name</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1279"></a><tt class="py-lineno">1279</tt>  <tt class="py-line">            <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1280"></a><tt class="py-lineno">1280</tt>  <tt class="py-line">                <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-615" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-615', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;structure name="%s" coordinates="direct"&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in0</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-616" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-616', 'name', 'link-41');">name</a></tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1281"></a><tt class="py-lineno">1281</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-617" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-617', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;crystal&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-name">in1</tt><tt class="py-op">)</tt> </tt>
<a name="L1282"></a><tt class="py-lineno">1282</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">.</tt><tt id="link-618" class="py-name"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-618', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-619" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-619', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">2</tt><tt class="py-op">)</tt> </tt>
<a name="L1283"></a><tt class="py-lineno">1283</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">extended</tt><tt class="py-op">:</tt> </tt>
<a name="L1284"></a><tt class="py-lineno">1284</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-620" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-620', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;i name="volume"&gt;%f&lt;/i&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">in2</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-621" class="py-name" targets="Method p4vasp.Structure.Structure.getCellVolume()=p4vasp.Structure.Structure-class.html#getCellVolume"><a title="p4vasp.Structure.Structure.getCellVolume" class="py-name" href="#" onclick="return doclink('link-621', 'getCellVolume', 'link-621');">getCellVolume</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1285"></a><tt class="py-lineno">1285</tt>  <tt class="py-line">            <tt id="link-622" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-622', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-623" class="py-name"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-623', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-624" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-624', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">2</tt><tt class="py-op">)</tt> </tt>
<a name="L1286"></a><tt class="py-lineno">1286</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-625" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-625', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;/crystal&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-name">in1</tt><tt class="py-op">)</tt> </tt>
<a name="L1287"></a><tt class="py-lineno">1287</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-626" class="py-name"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-626', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-627" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-627', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt> </tt>
<a name="L1288"></a><tt class="py-lineno">1288</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">:</tt> </tt>
<a name="L1289"></a><tt class="py-lineno">1289</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-628" class="py-name"><a title="p4vasp.Array.Array.writexml
p4vasp.Array.VArray.writexml
p4vasp.Dictionary.Dictionary.writexml
p4vasp.Dictionary.StructuredDictionary.writexml
p4vasp.Structure.AtomInfo.writexml
p4vasp.Structure.Structure.writexml" class="py-name" href="#" onclick="return doclink('link-628', 'writexml', 'link-210');">writexml</a></tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt id="link-629" class="py-name"><a title="p4vasp.message.indent
p4vasp.util.indent" class="py-name" href="#" onclick="return doclink('link-629', 'indent', 'link-201');">indent</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt> </tt>
<a name="L1290"></a><tt class="py-lineno">1290</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-630" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-630', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">'%s&lt;/structure&gt;\n'</tt><tt class="py-op">%</tt><tt class="py-name">in0</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1291"></a><tt class="py-lineno">1291</tt>  <tt class="py-line"> </tt>
<a name="Structure.writeXYZ"></a><div id="Structure.writeXYZ-def"><a name="L1292"></a><tt class="py-lineno">1292</tt> <a class="py-toggle" href="#" id="Structure.writeXYZ-toggle" onclick="return toggle('Structure.writeXYZ');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#writeXYZ">writeXYZ</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">f</tt><tt class="py-op">=</tt><tt class="py-string">"structure.xyz"</tt><tt class="py-op">,</tt><tt class="py-param">closeflag</tt><tt class="py-op">=</tt><tt class="py-number">0</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.writeXYZ-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.writeXYZ-expanded"><a name="L1293"></a><tt class="py-lineno">1293</tt>  <tt class="py-line">        <tt class="py-docstring">"Write *Structure* as XYZ to file *f* (file object or path)."</tt> </tt>
<a name="L1294"></a><tt class="py-lineno">1294</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">)</tt> <tt class="py-op">==</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-string">""</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1295"></a><tt class="py-lineno">1295</tt>  <tt class="py-line">            <tt class="py-name">f</tt> <tt class="py-op">=</tt> <tt class="py-name">open</tt><tt class="py-op">(</tt><tt class="py-name">f</tt><tt class="py-op">,</tt><tt class="py-string">"w+"</tt><tt class="py-op">)</tt> </tt>
<a name="L1296"></a><tt class="py-lineno">1296</tt>  <tt class="py-line">            <tt class="py-name">closeflag</tt> <tt class="py-op">=</tt> <tt class="py-number">1</tt> </tt>
<a name="L1297"></a><tt class="py-lineno">1297</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-631" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-631', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"%3d\n"</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt id="link-632" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-632', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1298"></a><tt class="py-lineno">1298</tt>  <tt class="py-line">        <tt id="link-633" class="py-name"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-633', 'c', 'link-485');">c</a></tt><tt class="py-op">=</tt><tt class="py-name">replace</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt><tt class="py-op">,</tt><tt class="py-string">"\n"</tt><tt class="py-op">,</tt><tt class="py-string">" "</tt><tt class="py-op">)</tt> </tt>
<a name="L1299"></a><tt class="py-lineno">1299</tt>  <tt class="py-line">        <tt id="link-634" class="py-name"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-634', 'c', 'link-485');">c</a></tt><tt class="py-op">=</tt><tt class="py-name">replace</tt><tt class="py-op">(</tt><tt id="link-635" class="py-name"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-635', 'c', 'link-485');">c</a></tt><tt class="py-op">,</tt><tt class="py-string">"\r"</tt><tt class="py-op">,</tt><tt class="py-string">" "</tt><tt class="py-op">)</tt> </tt>
<a name="L1300"></a><tt class="py-lineno">1300</tt>  <tt class="py-line">        <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-636" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-636', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt id="link-637" class="py-name"><a title="p4vasp.SystemPM.c" class="py-name" href="#" onclick="return doclink('link-637', 'c', 'link-485');">c</a></tt><tt class="py-op">+</tt><tt class="py-string">"\n"</tt><tt class="py-op">)</tt> </tt>
<a name="L1301"></a><tt class="py-lineno">1301</tt>  <tt class="py-line"> </tt>
<a name="L1302"></a><tt class="py-lineno">1302</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-638" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-638', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-639" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-639', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1303"></a><tt class="py-lineno">1303</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-640" class="py-name"><a title="p4vasp.Dictionary.Incar.write
p4vasp.Structure.Structure.write
p4vasp.SystemPM.SetupPM.write
p4vasp.cStructure.Structure.write
p4vasp.cmatrix.Vector.write
p4vasp.matrix.Vector.write
p4vasp.message.DummyFile.write
p4vasp.message.PrintFile.write
p4vasp.paint3d.ColladaPaint3D.ColladaPaint3D.write
p4vasp.paint3d.OpenGLPaint3D.BasicOpenGLPaint3D.write
p4vasp.paint3d.Paint3DInterface.Paint3DInterface.write
p4vasp.paint3d.PovrayPaint3D.ExtendedPovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3D.write
p4vasp.paint3d.PovrayPaint3D.PovrayPaint3DFrame.write
p4vasp.store.AttributeProfile.write
p4vasp.store.Profile.write" class="py-name" href="#" onclick="return doclink('link-640', 'write', 'link-205');">write</a></tt><tt class="py-op">(</tt><tt class="py-string">"%2s %+14.10f %+14.10f %+14.10f\n"</tt><tt class="py-op">%</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-641" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForAtom
p4vasp.Structure.Structure.getRecordForAtom" class="py-name" href="#" onclick="return doclink('link-641', 'getRecordForAtom', 'link-441');">getRecordForAtom</a></tt><tt class="py-op">(</tt><tt id="link-642" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-642', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-643" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-643', 'element', 'link-126');">element</a></tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-644" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-644', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-645" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-645', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-646" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-646', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1304"></a><tt class="py-lineno">1304</tt>  <tt class="py-line"> </tt>
<a name="L1305"></a><tt class="py-lineno">1305</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-op">(</tt><tt class="py-name">closeflag</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1306"></a><tt class="py-lineno">1306</tt>  <tt class="py-line">            <tt class="py-name">f</tt><tt class="py-op">.</tt><tt id="link-647" class="py-name"><a title="p4vasp.GraphCanvas.GraphCanvasWindow.close
p4vasp.GraphCanvas_gtk1.GraphCanvasWindow.close
p4vasp.message.DummyFile.close
p4vasp.message.PrintFile.close" class="py-name" href="#" onclick="return doclink('link-647', 'close', 'link-381');">close</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1307"></a><tt class="py-lineno">1307</tt>  <tt class="py-line"> </tt>
<a name="Structure.getXYZstructure"></a><div id="Structure.getXYZstructure-def"><a name="L1308"></a><tt class="py-lineno">1308</tt> <a class="py-toggle" href="#" id="Structure.getXYZstructure-toggle" onclick="return toggle('Structure.getXYZstructure');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#getXYZstructure">getXYZstructure</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.getXYZstructure-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.getXYZstructure-expanded"><a name="L1309"></a><tt class="py-lineno">1309</tt>  <tt class="py-line">        <tt class="py-docstring">"""Returns an array of [atomtype ( *AtomtypesRecord* ),coordinate ( *Vector* )]."""</tt> </tt>
<a name="L1310"></a><tt class="py-lineno">1310</tt>  <tt class="py-line">        <tt class="py-name">v</tt> <tt class="py-op">=</tt> <tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L1311"></a><tt class="py-lineno">1311</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-648" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-648', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt id="link-649" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-649', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1312"></a><tt class="py-lineno">1312</tt>  <tt class="py-line">            <tt class="py-name">v</tt><tt class="py-op">.</tt><tt id="link-650" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-650', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-651" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForAtom
p4vasp.Structure.Structure.getRecordForAtom" class="py-name" href="#" onclick="return doclink('link-651', 'getRecordForAtom', 'link-441');">getRecordForAtom</a></tt><tt class="py-op">(</tt><tt id="link-652" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-652', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-653" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-653', 'element', 'link-126');">element</a></tt><tt class="py-op">,</tt><tt id="link-654" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-654', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-655" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-655', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1313"></a><tt class="py-lineno">1313</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">v</tt> </tt>
</div><a name="L1314"></a><tt class="py-lineno">1314</tt>  <tt class="py-line"> </tt>
<a name="L1315"></a><tt class="py-lineno">1315</tt>  <tt class="py-line">    <tt id="link-656" class="py-name" targets="Method p4vasp.cStructure.Structure.getRecipBasis()=p4vasp.cStructure.Structure-class.html#getRecipBasis"><a title="p4vasp.cStructure.Structure.getRecipBasis" class="py-name" href="#" onclick="return doclink('link-656', 'getRecipBasis', 'link-656');">getRecipBasis</a></tt><tt class="py-op">=</tt><tt id="link-657" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-657', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt> </tt>
<a name="L1316"></a><tt class="py-lineno">1316</tt>  <tt class="py-line"> </tt>
<a name="L1317"></a><tt class="py-lineno">1317</tt>  <tt class="py-line"> </tt>
<a name="Structure.appendAtom"></a><div id="Structure.appendAtom-def"><a name="L1318"></a><tt class="py-lineno">1318</tt> <a class="py-toggle" href="#" id="Structure.appendAtom-toggle" onclick="return toggle('Structure.appendAtom');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#appendAtom">appendAtom</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">specieindex</tt><tt class="py-op">,</tt><tt class="py-param">pos</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.appendAtom-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.appendAtom-expanded"><a name="L1319"></a><tt class="py-lineno">1319</tt>  <tt class="py-line">        <tt class="py-docstring">"""Add atom with the specie number *specieindex* and position *pos* .</tt> </tt>
<a name="L1320"></a><tt class="py-lineno">1320</tt>  <tt class="py-line"><tt class="py-docstring">    Returns the index of appended atom.</tt> </tt>
<a name="L1321"></a><tt class="py-lineno">1321</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1322"></a><tt class="py-lineno">1322</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-658" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-658', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-659" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-659', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt class="py-name">specieindex</tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1323"></a><tt class="py-lineno">1323</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-660" class="py-name"><a title="p4vasp.Structure.AtomInfo.appendEmpty" class="py-name" href="#" onclick="return doclink('link-660', 'appendEmpty', 'link-268');">appendEmpty</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1324"></a><tt class="py-lineno">1324</tt>  <tt class="py-line"> </tt>
<a name="L1325"></a><tt class="py-lineno">1325</tt>  <tt class="py-line">        <tt class="py-name">index</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-661" class="py-name" targets="Method p4vasp.Structure.AtomInfo.lastAtomIndexForSpecie()=p4vasp.Structure.AtomInfo-class.html#lastAtomIndexForSpecie"><a title="p4vasp.Structure.AtomInfo.lastAtomIndexForSpecie" class="py-name" href="#" onclick="return doclink('link-661', 'lastAtomIndexForSpecie', 'link-661');">lastAtomIndexForSpecie</a></tt><tt class="py-op">(</tt><tt class="py-name">specieindex</tt><tt class="py-op">)</tt> </tt>
<a name="L1326"></a><tt class="py-lineno">1326</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-662" class="py-name" targets="Method p4vasp.repository.Repository.insert()=p4vasp.repository.Repository-class.html#insert"><a title="p4vasp.repository.Repository.insert" class="py-name" href="#" onclick="return doclink('link-662', 'insert', 'link-662');">insert</a></tt><tt class="py-op">(</tt><tt class="py-name">index</tt><tt class="py-op">,</tt><tt id="link-663" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-663', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">pos</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1327"></a><tt class="py-lineno">1327</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-664" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-664', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1328"></a><tt class="py-lineno">1328</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-665" class="py-name"><a title="p4vasp.repository.Repository.insert" class="py-name" href="#" onclick="return doclink('link-665', 'insert', 'link-662');">insert</a></tt><tt class="py-op">(</tt><tt class="py-name">index</tt><tt class="py-op">,</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1329"></a><tt class="py-lineno">1329</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">[</tt><tt class="py-name">specieindex</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">+=</tt><tt class="py-number">1</tt> </tt>
<a name="L1330"></a><tt class="py-lineno">1330</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">index</tt> </tt>
</div><a name="L1331"></a><tt class="py-lineno">1331</tt>  <tt class="py-line"> </tt>
<a name="Structure.appendAtomOfNewSpecie"></a><div id="Structure.appendAtomOfNewSpecie-def"><a name="L1332"></a><tt class="py-lineno">1332</tt> <a class="py-toggle" href="#" id="Structure.appendAtomOfNewSpecie-toggle" onclick="return toggle('Structure.appendAtomOfNewSpecie');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#appendAtomOfNewSpecie">appendAtomOfNewSpecie</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">pos</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.appendAtomOfNewSpecie-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.appendAtomOfNewSpecie-expanded"><a name="L1333"></a><tt class="py-lineno">1333</tt>  <tt class="py-line">        <tt class="py-docstring">"""Add atom of a new specie and position *pos* .</tt> </tt>
<a name="L1334"></a><tt class="py-lineno">1334</tt>  <tt class="py-line"><tt class="py-docstring">    Returns the index of appended atom.</tt> </tt>
<a name="L1335"></a><tt class="py-lineno">1335</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1336"></a><tt class="py-lineno">1336</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-666" class="py-name" targets="Method p4vasp.Structure.Structure.appendAtom()=p4vasp.Structure.Structure-class.html#appendAtom"><a title="p4vasp.Structure.Structure.appendAtom" class="py-name" href="#" onclick="return doclink('link-666', 'appendAtom', 'link-666');">appendAtom</a></tt><tt class="py-op">(</tt><tt id="link-667" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-667', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt class="py-name">pos</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1337"></a><tt class="py-lineno">1337</tt>  <tt class="py-line"> </tt>
<a name="Structure.appendStructure"></a><div id="Structure.appendStructure-def"><a name="L1338"></a><tt class="py-lineno">1338</tt> <a class="py-toggle" href="#" id="Structure.appendStructure-toggle" onclick="return toggle('Structure.appendStructure');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#appendStructure">appendStructure</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">structure</tt><tt class="py-op">,</tt><tt class="py-param">after</tt><tt class="py-op">=</tt><tt class="py-string">"index"</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.appendStructure-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.appendStructure-expanded"><a name="L1339"></a><tt class="py-lineno">1339</tt>  <tt class="py-line">        <tt class="py-docstring">"""Append another structure.</tt> </tt>
<a name="L1340"></a><tt class="py-lineno">1340</tt>  <tt class="py-line"><tt class="py-docstring">    Species can be matched either by index (after="index", default choice),</tt> </tt>
<a name="L1341"></a><tt class="py-lineno">1341</tt>  <tt class="py-line"><tt class="py-docstring">    or by the element name (after="element")."""</tt> </tt>
<a name="L1342"></a><tt class="py-lineno">1342</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">after</tt><tt class="py-op">==</tt><tt class="py-string">"index"</tt><tt class="py-op">:</tt> </tt>
<a name="L1343"></a><tt class="py-lineno">1343</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-668" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-668', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-669" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-669', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">structure</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1344"></a><tt class="py-lineno">1344</tt>  <tt class="py-line"><tt class="py-comment">#        print "atom",i,"index",structure.info.speciesIndex(i)</tt> </tt>
<a name="L1345"></a><tt class="py-lineno">1345</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-670" class="py-name"><a title="p4vasp.Structure.Structure.appendAtom" class="py-name" href="#" onclick="return doclink('link-670', 'appendAtom', 'link-666');">appendAtom</a></tt><tt class="py-op">(</tt><tt class="py-name">structure</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-671" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-671', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-672" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-672', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt class="py-name">structure</tt><tt class="py-op">[</tt><tt id="link-673" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-673', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1346"></a><tt class="py-lineno">1346</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">after</tt><tt class="py-op">==</tt><tt class="py-string">"element"</tt><tt class="py-op">:</tt> </tt>
<a name="L1347"></a><tt class="py-lineno">1347</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-674" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-674', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-675" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-675', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">structure</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1348"></a><tt class="py-lineno">1348</tt>  <tt class="py-line">                <tt class="py-name">j</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-676" class="py-name" targets="Method p4vasp.Structure.AtomInfo.findRecordIndexContaining()=p4vasp.Structure.AtomInfo-class.html#findRecordIndexContaining"><a title="p4vasp.Structure.AtomInfo.findRecordIndexContaining" class="py-name" href="#" onclick="return doclink('link-676', 'findRecordIndexContaining', 'link-676');">findRecordIndexContaining</a></tt><tt class="py-op">(</tt><tt class="py-name">after</tt><tt class="py-op">,</tt><tt class="py-name">structure</tt><tt class="py-op">.</tt><tt id="link-677" class="py-name"><a title="p4vasp.Structure.AtomInfo.getRecordForAtom
p4vasp.Structure.Structure.getRecordForAtom" class="py-name" href="#" onclick="return doclink('link-677', 'getRecordForAtom', 'link-441');">getRecordForAtom</a></tt><tt class="py-op">(</tt><tt id="link-678" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-678', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">[</tt><tt class="py-name">after</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1349"></a><tt class="py-lineno">1349</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-679" class="py-name"><a title="p4vasp.Structure.Structure.appendAtom" class="py-name" href="#" onclick="return doclink('link-679', 'appendAtom', 'link-666');">appendAtom</a></tt><tt class="py-op">(</tt><tt class="py-name">j</tt><tt class="py-op">,</tt><tt class="py-name">structure</tt><tt class="py-op">[</tt><tt id="link-680" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-680', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1350"></a><tt class="py-lineno">1350</tt>  <tt class="py-line"> </tt>
<a name="Structure.keepOnly"></a><div id="Structure.keepOnly-def"><a name="L1351"></a><tt class="py-lineno">1351</tt> <a class="py-toggle" href="#" id="Structure.keepOnly-toggle" onclick="return toggle('Structure.keepOnly');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#keepOnly">keepOnly</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">select</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.keepOnly-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.keepOnly-expanded"><a name="L1352"></a><tt class="py-lineno">1352</tt>  <tt class="py-line">        <tt class="py-docstring">"""Remove all atoms *except* those selected by *select*.</tt> </tt>
<a name="L1353"></a><tt class="py-lineno">1353</tt>  <tt class="py-line"><tt class="py-docstring">    Select can be array of indices of a string representing a selective language expression</tt> </tt>
<a name="L1354"></a><tt class="py-lineno">1354</tt>  <tt class="py-line"><tt class="py-docstring">    (see p4vasp.sellang).</tt> </tt>
<a name="L1355"></a><tt class="py-lineno">1355</tt>  <tt class="py-line"><tt class="py-docstring">    This is the similar to remove(select).</tt> </tt>
<a name="L1356"></a><tt class="py-lineno">1356</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1357"></a><tt class="py-lineno">1357</tt>  <tt class="py-line">        <tt class="py-keyword">import</tt> <tt class="py-name">types</tt> </tt>
<a name="L1358"></a><tt class="py-lineno">1358</tt>  <tt class="py-line">        <tt class="py-keyword">import</tt> <tt id="link-681" class="py-name" targets="Module p4vasp.sellang=p4vasp.sellang-module.html"><a title="p4vasp.sellang" class="py-name" href="#" onclick="return doclink('link-681', 'sellang', 'link-681');">sellang</a></tt> </tt>
<a name="L1359"></a><tt class="py-lineno">1359</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">select</tt><tt class="py-op">)</tt> <tt class="py-op">==</tt> <tt class="py-name">types</tt><tt class="py-op">.</tt><tt class="py-name">StringType</tt><tt class="py-op">:</tt> </tt>
<a name="L1360"></a><tt class="py-lineno">1360</tt>  <tt class="py-line">            <tt class="py-name">select</tt><tt class="py-op">=</tt><tt id="link-682" class="py-name"><a title="p4vasp.sellang" class="py-name" href="#" onclick="return doclink('link-682', 'sellang', 'link-681');">sellang</a></tt><tt class="py-op">.</tt><tt id="link-683" class="py-name" targets="Method p4vasp.Selection.Selection.decode()=p4vasp.Selection.Selection-class.html#decode,Function p4vasp.sellang.decode()=p4vasp.sellang-module.html#decode"><a title="p4vasp.Selection.Selection.decode
p4vasp.sellang.decode" class="py-name" href="#" onclick="return doclink('link-683', 'decode', 'link-683');">decode</a></tt><tt class="py-op">(</tt><tt class="py-name">select</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
<a name="L1361"></a><tt class="py-lineno">1361</tt>  <tt class="py-line">        <tt class="py-name">pos</tt>   <tt class="py-op">=</tt> <tt id="link-684" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-684', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-685" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-685', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L1362"></a><tt class="py-lineno">1362</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-686" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-686', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-687" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-687', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1363"></a><tt class="py-lineno">1363</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-688" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-688', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1364"></a><tt class="py-lineno">1364</tt>  <tt class="py-line">                <tt class="py-name">pos</tt><tt class="py-op">.</tt><tt id="link-689" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-689', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-690" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-690', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1365"></a><tt class="py-lineno">1365</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-691" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-691', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1366"></a><tt class="py-lineno">1366</tt>  <tt class="py-line">            <tt class="py-name">sel</tt><tt class="py-op">=</tt><tt id="link-692" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-692', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-693" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-693', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">.</tt><tt id="link-694" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-694', 'name', 'link-41');">name</a></tt><tt class="py-op">,</tt><tt class="py-name">t</tt><tt class="py-op">=</tt><tt id="link-695" class="py-name"><a title="p4vasp.Array.LOGICAL_TYPE
p4vasp.Dictionary.LOGICAL_TYPE
p4vasp.GraphCanvas.LOGICAL_TYPE
p4vasp.GraphPM.LOGICAL_TYPE
p4vasp.LOGICAL_TYPE
p4vasp.Property.LOGICAL_TYPE
p4vasp.Structure.LOGICAL_TYPE
p4vasp.graph.LOGICAL_TYPE
p4vasp.repository.LOGICAL_TYPE
p4vasp.util.LOGICAL_TYPE" class="py-name" href="#" onclick="return doclink('link-695', 'LOGICAL_TYPE', 'link-407');">LOGICAL_TYPE</a></tt><tt class="py-op">)</tt> </tt>
<a name="L1367"></a><tt class="py-lineno">1367</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-696" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-696', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-697" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-697', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1368"></a><tt class="py-lineno">1368</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt id="link-698" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-698', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1369"></a><tt class="py-lineno">1369</tt>  <tt class="py-line">                    <tt class="py-name">sel</tt><tt class="py-op">.</tt><tt id="link-699" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-699', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-700" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-700', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1370"></a><tt class="py-lineno">1370</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt class="py-name">sel</tt> </tt>
<a name="L1371"></a><tt class="py-lineno">1371</tt>  <tt class="py-line">        <tt class="py-name">apt</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">types</tt> </tt>
<a name="L1372"></a><tt class="py-lineno">1372</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-701" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-701', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1373"></a><tt class="py-lineno">1373</tt>  <tt class="py-line">            <tt class="py-name">j</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-702" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-702', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-703" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-703', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L1374"></a><tt class="py-lineno">1374</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">j</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1375"></a><tt class="py-lineno">1375</tt>  <tt class="py-line">                <tt class="py-name">apt</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">+=</tt><tt class="py-number">1</tt> </tt>
<a name="L1376"></a><tt class="py-lineno">1376</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-704" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-704', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-705" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-705', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">apt</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1377"></a><tt class="py-lineno">1377</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">[</tt><tt id="link-706" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-706', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">=</tt><tt class="py-name">apt</tt><tt class="py-op">[</tt><tt id="link-707" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-707', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L1378"></a><tt class="py-lineno">1378</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">=</tt><tt class="py-name">pos</tt> </tt>
<a name="L1379"></a><tt class="py-lineno">1379</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-708" class="py-name" targets="Method p4vasp.Structure.AtomInfo.removeRecordsWithZeroAtomspertype()=p4vasp.Structure.AtomInfo-class.html#removeRecordsWithZeroAtomspertype"><a title="p4vasp.Structure.AtomInfo.removeRecordsWithZeroAtomspertype" class="py-name" href="#" onclick="return doclink('link-708', 'removeRecordsWithZeroAtomspertype', 'link-708');">removeRecordsWithZeroAtomspertype</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1380"></a><tt class="py-lineno">1380</tt>  <tt class="py-line"> </tt>
<a name="Structure.removeAtom"></a><div id="Structure.removeAtom-def"><a name="L1381"></a><tt class="py-lineno">1381</tt> <a class="py-toggle" href="#" id="Structure.removeAtom-toggle" onclick="return toggle('Structure.removeAtom');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#removeAtom">removeAtom</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.removeAtom-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.removeAtom-expanded"><a name="L1382"></a><tt class="py-lineno">1382</tt>  <tt class="py-line">        <tt class="py-docstring">"""Remove atom with index i.</tt> </tt>
<a name="L1383"></a><tt class="py-lineno">1383</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1384"></a><tt class="py-lineno">1384</tt>  <tt class="py-line">        <tt class="py-keyword">del</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">[</tt><tt id="link-709" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-709', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L1385"></a><tt class="py-lineno">1385</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">[</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-710" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-710', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-711" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-711', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">-=</tt><tt class="py-number">1</tt> </tt>
<a name="L1386"></a><tt class="py-lineno">1386</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-712" class="py-name"><a title="p4vasp.Structure.AtomInfo.removeRecordsWithZeroAtomspertype" class="py-name" href="#" onclick="return doclink('link-712', 'removeRecordsWithZeroAtomspertype', 'link-708');">removeRecordsWithZeroAtomspertype</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1387"></a><tt class="py-lineno">1387</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-713" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-713', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1388"></a><tt class="py-lineno">1388</tt>  <tt class="py-line">            <tt class="py-keyword">del</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-714" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-714', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
</div><a name="L1389"></a><tt class="py-lineno">1389</tt>  <tt class="py-line"> </tt>
<a name="Structure.remove"></a><div id="Structure.remove-def"><a name="L1390"></a><tt class="py-lineno">1390</tt> <a class="py-toggle" href="#" id="Structure.remove-toggle" onclick="return toggle('Structure.remove');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#remove">remove</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">select</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.remove-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.remove-expanded"><a name="L1391"></a><tt class="py-lineno">1391</tt>  <tt class="py-line">        <tt class="py-docstring">"""Remove atoms selected by *select*.</tt> </tt>
<a name="L1392"></a><tt class="py-lineno">1392</tt>  <tt class="py-line"><tt class="py-docstring">    Select can be array of indices of a string representing a selective language expression</tt> </tt>
<a name="L1393"></a><tt class="py-lineno">1393</tt>  <tt class="py-line"><tt class="py-docstring">    (see p4vasp.sellang).</tt> </tt>
<a name="L1394"></a><tt class="py-lineno">1394</tt>  <tt class="py-line"><tt class="py-docstring">    This is the similar to keepOnly(select).</tt> </tt>
<a name="L1395"></a><tt class="py-lineno">1395</tt>  <tt class="py-line"><tt class="py-docstring">        """</tt> </tt>
<a name="L1396"></a><tt class="py-lineno">1396</tt>  <tt class="py-line">        <tt class="py-keyword">import</tt> <tt class="py-name">types</tt> </tt>
<a name="L1397"></a><tt class="py-lineno">1397</tt>  <tt class="py-line">        <tt class="py-keyword">import</tt> <tt id="link-715" class="py-name"><a title="p4vasp.sellang" class="py-name" href="#" onclick="return doclink('link-715', 'sellang', 'link-681');">sellang</a></tt> </tt>
<a name="L1398"></a><tt class="py-lineno">1398</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">select</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-name">types</tt><tt class="py-op">.</tt><tt class="py-name">IntType</tt><tt class="py-op">:</tt> </tt>
<a name="L1399"></a><tt class="py-lineno">1399</tt>  <tt class="py-line">            <tt class="py-name">select</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-name">select</tt><tt class="py-op">]</tt> </tt>
<a name="L1400"></a><tt class="py-lineno">1400</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt class="py-name">type</tt><tt class="py-op">(</tt><tt class="py-name">select</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-name">types</tt><tt class="py-op">.</tt><tt class="py-name">StringType</tt><tt class="py-op">:</tt> </tt>
<a name="L1401"></a><tt class="py-lineno">1401</tt>  <tt class="py-line">            <tt class="py-name">select</tt><tt class="py-op">=</tt><tt id="link-716" class="py-name"><a title="p4vasp.sellang" class="py-name" href="#" onclick="return doclink('link-716', 'sellang', 'link-681');">sellang</a></tt><tt class="py-op">.</tt><tt id="link-717" class="py-name"><a title="p4vasp.Selection.Selection.decode
p4vasp.sellang.decode" class="py-name" href="#" onclick="return doclink('link-717', 'decode', 'link-683');">decode</a></tt><tt class="py-op">(</tt><tt class="py-name">select</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">)</tt> </tt>
<a name="L1402"></a><tt class="py-lineno">1402</tt>  <tt class="py-line">        <tt class="py-name">pos</tt>   <tt class="py-op">=</tt> <tt id="link-718" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-718', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-719" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-719', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L1403"></a><tt class="py-lineno">1403</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-720" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-720', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-721" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-721', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1404"></a><tt class="py-lineno">1404</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt id="link-722" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-722', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1405"></a><tt class="py-lineno">1405</tt>  <tt class="py-line">                <tt class="py-name">pos</tt><tt class="py-op">.</tt><tt id="link-723" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-723', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-724" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-724', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1406"></a><tt class="py-lineno">1406</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-725" class="py-name"><a title="p4vasp.Structure.Structure.isSelective
p4vasp.cStructure.Structure.isSelective" class="py-name" href="#" onclick="return doclink('link-725', 'isSelective', 'link-377');">isSelective</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1407"></a><tt class="py-lineno">1407</tt>  <tt class="py-line">            <tt class="py-name">sel</tt><tt class="py-op">=</tt><tt id="link-726" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-726', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-727" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-727', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"selective"</tt><tt class="py-op">,</tt><tt class="py-name">t</tt><tt class="py-op">=</tt><tt id="link-728" class="py-name"><a title="p4vasp.Array.LOGICAL_TYPE
p4vasp.Dictionary.LOGICAL_TYPE
p4vasp.GraphCanvas.LOGICAL_TYPE
p4vasp.GraphPM.LOGICAL_TYPE
p4vasp.LOGICAL_TYPE
p4vasp.Property.LOGICAL_TYPE
p4vasp.Structure.LOGICAL_TYPE
p4vasp.graph.LOGICAL_TYPE
p4vasp.repository.LOGICAL_TYPE
p4vasp.util.LOGICAL_TYPE" class="py-name" href="#" onclick="return doclink('link-728', 'LOGICAL_TYPE', 'link-407');">LOGICAL_TYPE</a></tt><tt class="py-op">)</tt> </tt>
<a name="L1408"></a><tt class="py-lineno">1408</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt id="link-729" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-729', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-730" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-730', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1409"></a><tt class="py-lineno">1409</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt id="link-731" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-731', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1410"></a><tt class="py-lineno">1410</tt>  <tt class="py-line">                    <tt class="py-name">sel</tt><tt class="py-op">.</tt><tt id="link-732" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-732', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">[</tt><tt id="link-733" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-733', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1411"></a><tt class="py-lineno">1411</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">=</tt><tt class="py-name">sel</tt> </tt>
<a name="L1412"></a><tt class="py-lineno">1412</tt>  <tt class="py-line">        <tt class="py-name">apt</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L1413"></a><tt class="py-lineno">1413</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-734" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-734', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">select</tt><tt class="py-op">:</tt> </tt>
<a name="L1414"></a><tt class="py-lineno">1414</tt>  <tt class="py-line">            <tt class="py-name">j</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-735" class="py-name"><a title="p4vasp.Structure.AtomInfo.speciesIndex
p4vasp.Structure.Structure.speciesIndex" class="py-name" href="#" onclick="return doclink('link-735', 'speciesIndex', 'link-186');">speciesIndex</a></tt><tt class="py-op">(</tt><tt id="link-736" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-736', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L1415"></a><tt class="py-lineno">1415</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">j</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1416"></a><tt class="py-lineno">1416</tt>  <tt class="py-line">                <tt class="py-name">apt</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">-=</tt><tt class="py-number">1</tt> </tt>
<a name="L1417"></a><tt class="py-lineno">1417</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-737" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-737', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-738" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-738', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">apt</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1418"></a><tt class="py-lineno">1418</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">[</tt><tt id="link-739" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-739', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt class="py-name">atomspertype</tt><tt class="py-op">=</tt><tt class="py-name">apt</tt><tt class="py-op">[</tt><tt id="link-740" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-740', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L1419"></a><tt class="py-lineno">1419</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">=</tt><tt class="py-name">pos</tt> </tt>
<a name="L1420"></a><tt class="py-lineno">1420</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">.</tt><tt id="link-741" class="py-name"><a title="p4vasp.Structure.AtomInfo.removeRecordsWithZeroAtomspertype" class="py-name" href="#" onclick="return doclink('link-741', 'removeRecordsWithZeroAtomspertype', 'link-708');">removeRecordsWithZeroAtomspertype</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1421"></a><tt class="py-lineno">1421</tt>  <tt class="py-line"> </tt>
<a name="Structure.setStructure"></a><div id="Structure.setStructure-def"><a name="L1422"></a><tt class="py-lineno">1422</tt> <a class="py-toggle" href="#" id="Structure.setStructure-toggle" onclick="return toggle('Structure.setStructure');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#setStructure">setStructure</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">s</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.setStructure-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.setStructure-expanded"><a name="L1423"></a><tt class="py-lineno">1423</tt>  <tt class="py-line">        <tt class="py-docstring">"""Set the structure content to s"""</tt> </tt>
<a name="L1424"></a><tt class="py-lineno">1424</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-742" class="py-name" targets="Method p4vasp.Structure.Structure.clear()=p4vasp.Structure.Structure-class.html#clear"><a title="p4vasp.Structure.Structure.clear" class="py-name" href="#" onclick="return doclink('link-742', 'clear', 'link-742');">clear</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1425"></a><tt class="py-lineno">1425</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt>     <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L1426"></a><tt class="py-lineno">1426</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1427"></a><tt class="py-lineno">1427</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1428"></a><tt class="py-lineno">1428</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1429"></a><tt class="py-lineno">1429</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1430"></a><tt class="py-lineno">1430</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1431"></a><tt class="py-lineno">1431</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1432"></a><tt class="py-lineno">1432</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1433"></a><tt class="py-lineno">1433</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1434"></a><tt class="py-lineno">1434</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1435"></a><tt class="py-lineno">1435</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-743" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-743', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1436"></a><tt class="py-lineno">1436</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt> <tt class="py-keyword">is</tt> <tt class="py-keyword">not</tt> <tt class="py-name">None</tt><tt class="py-op">:</tt> </tt>
<a name="L1437"></a><tt class="py-lineno">1437</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt>   <tt class="py-op">=</tt> <tt class="py-name">map</tt><tt class="py-op">(</tt><tt class="py-keyword">lambda</tt> <tt class="py-name">x</tt><tt class="py-op">:</tt><tt class="py-name">x</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt><tt class="py-op">)</tt> </tt>
<a name="L1438"></a><tt class="py-lineno">1438</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt>     <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L1439"></a><tt class="py-lineno">1439</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L1440"></a><tt class="py-lineno">1440</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-744" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-744', 'element', 'link-126');">element</a></tt><tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt id="link-745" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-745', 'element', 'link-126');">element</a></tt> </tt>
<a name="L1441"></a><tt class="py-lineno">1441</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L1442"></a><tt class="py-lineno">1442</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-746" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-746', 'element', 'link-126');">element</a></tt><tt class="py-op">=</tt><tt class="py-name">None</tt> </tt>
<a name="L1443"></a><tt class="py-lineno">1443</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L1444"></a><tt class="py-lineno">1444</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L1445"></a><tt class="py-lineno">1445</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L1446"></a><tt class="py-lineno">1446</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-string">"Direct"</tt> </tt>
<a name="L1447"></a><tt class="py-lineno">1447</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt>   <tt class="py-op">=</tt> <tt id="link-747" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-747', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-748" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-748', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L1448"></a><tt class="py-lineno">1448</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt class="py-name">x</tt> <tt class="py-keyword">in</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">:</tt> </tt>
<a name="L1449"></a><tt class="py-lineno">1449</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt><tt class="py-op">.</tt><tt id="link-749" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-749', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt id="link-750" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-750', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-name">x</tt><tt class="py-op">)</tt><tt class="py-op">)</tt> </tt>
<a name="L1450"></a><tt class="py-lineno">1450</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt> <tt class="py-op">=</tt> <tt id="link-751" class="py-name"><a title="p4vasp.Structure.AtomInfo
p4vasp.cStructure.AtomInfo" class="py-name" href="#" onclick="return doclink('link-751', 'AtomInfo', 'link-152');">AtomInfo</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">info</tt><tt class="py-op">)</tt> </tt>
<a name="L1451"></a><tt class="py-lineno">1451</tt>  <tt class="py-line">        <tt class="py-keyword">try</tt><tt class="py-op">:</tt> </tt>
<a name="L1452"></a><tt class="py-lineno">1452</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-752" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-752', 'name', 'link-41');">name</a></tt>        <tt class="py-op">=</tt> <tt class="py-name">s</tt><tt class="py-op">.</tt><tt id="link-753" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-753', 'name', 'link-41');">name</a></tt><tt class="py-op">[</tt><tt class="py-op">:</tt><tt class="py-op">]</tt> </tt>
<a name="L1453"></a><tt class="py-lineno">1453</tt>  <tt class="py-line">        <tt class="py-keyword">except</tt><tt class="py-op">:</tt> </tt>
<a name="L1454"></a><tt class="py-lineno">1454</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-754" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-754', 'name', 'link-41');">name</a></tt>        <tt class="py-op">=</tt><tt class="py-string">""</tt> </tt>
</div><a name="Structure.clear"></a><div id="Structure.clear-def"><a name="L1455"></a><tt class="py-lineno">1455</tt> <a class="py-toggle" href="#" id="Structure.clear-toggle" onclick="return toggle('Structure.clear');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#clear">clear</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.clear-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.clear-expanded"><a name="L1456"></a><tt class="py-lineno">1456</tt>  <tt class="py-line">        <tt class="py-docstring">"""Clear all structure informations."""</tt> </tt>
<a name="L1457"></a><tt class="py-lineno">1457</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">info</tt>        <tt class="py-op">=</tt> <tt id="link-755" class="py-name"><a title="p4vasp.Structure.AtomInfo
p4vasp.cStructure.AtomInfo" class="py-name" href="#" onclick="return doclink('link-755', 'AtomInfo', 'link-152');">AtomInfo</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1458"></a><tt class="py-lineno">1458</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt>       <tt class="py-op">=</tt> <tt id="link-756" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-756', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt class="py-op">[</tt><tt id="link-757" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-757', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">1.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-758" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-758', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">1.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">)</tt><tt class="py-op">,</tt><tt id="link-759" class="py-name"><a title="p4vasp.cmatrix.Vector
p4vasp.matrix.Vector" class="py-name" href="#" onclick="return doclink('link-759', 'Vector', 'link-285');">Vector</a></tt><tt class="py-op">(</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">0.0</tt><tt class="py-op">,</tt><tt class="py-number">1.0</tt><tt class="py-op">)</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1459"></a><tt class="py-lineno">1459</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-760" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-760', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1460"></a><tt class="py-lineno">1460</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">positions</tt>   <tt class="py-op">=</tt> <tt id="link-761" class="py-name"><a title="p4vasp.Array.VArray" class="py-name" href="#" onclick="return doclink('link-761', 'VArray', 'link-284');">VArray</a></tt><tt class="py-op">(</tt><tt id="link-762" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-762', 'name', 'link-41');">name</a></tt><tt class="py-op">=</tt><tt class="py-string">"positions"</tt><tt class="py-op">)</tt> </tt>
<a name="L1461"></a><tt class="py-lineno">1461</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">selective</tt>   <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L1462"></a><tt class="py-lineno">1462</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">comment</tt>     <tt class="py-op">=</tt> <tt class="py-string">""</tt> </tt>
<a name="L1463"></a><tt class="py-lineno">1463</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-763" class="py-name"><a title="p4vasp.cStructure.AtomInfo.element" class="py-name" href="#" onclick="return doclink('link-763', 'element', 'link-126');">element</a></tt>     <tt class="py-op">=</tt> <tt class="py-name">None</tt> </tt>
<a name="L1464"></a><tt class="py-lineno">1464</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">coordinates</tt> <tt class="py-op">=</tt> <tt class="py-string">"Direct"</tt> </tt>
<a name="L1465"></a><tt class="py-lineno">1465</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-764" class="py-name"><a title="p4vasp.applet.Applet.Applet.name" class="py-name" href="#" onclick="return doclink('link-764', 'name', 'link-41');">name</a></tt>        <tt class="py-op">=</tt> <tt class="py-string">""</tt> </tt>
</div><a name="L1466"></a><tt class="py-lineno">1466</tt>  <tt class="py-line"> </tt>
<a name="Structure.mindist"></a><div id="Structure.mindist-def"><a name="L1467"></a><tt class="py-lineno">1467</tt> <a class="py-toggle" href="#" id="Structure.mindist-toggle" onclick="return toggle('Structure.mindist');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#mindist">mindist</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">i</tt><tt class="py-op">,</tt><tt class="py-param">j</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.mindist-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.mindist-expanded"><a name="L1468"></a><tt class="py-lineno">1468</tt>  <tt class="py-line">        <tt class="py-docstring">"""calculates the minimal distance between the atoms i and j."""</tt> </tt>
<a name="L1469"></a><tt class="py-lineno">1469</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-765" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-765', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1470"></a><tt class="py-lineno">1470</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-766" class="py-name" targets="Method p4vasp.Structure.Structure.mindistCartVectors()=p4vasp.Structure.Structure-class.html#mindistCartVectors,Method p4vasp.cStructure.Structure.mindistCartVectors()=p4vasp.cStructure.Structure-class.html#mindistCartVectors"><a title="p4vasp.Structure.Structure.mindistCartVectors
p4vasp.cStructure.Structure.mindistCartVectors" class="py-name" href="#" onclick="return doclink('link-766', 'mindistCartVectors', 'link-766');">mindistCartVectors</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-767" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-767', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1471"></a><tt class="py-lineno">1471</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1472"></a><tt class="py-lineno">1472</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-768" class="py-name" targets="Method p4vasp.Structure.Structure.mindistDirVectors()=p4vasp.Structure.Structure-class.html#mindistDirVectors,Method p4vasp.cStructure.Structure.mindistDirVectors()=p4vasp.cStructure.Structure-class.html#mindistDirVectors"><a title="p4vasp.Structure.Structure.mindistDirVectors
p4vasp.cStructure.Structure.mindistDirVectors" class="py-name" href="#" onclick="return doclink('link-768', 'mindistDirVectors', 'link-768');">mindistDirVectors</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt id="link-769" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-769', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt><tt class="py-op">,</tt><tt class="py-name">self</tt><tt class="py-op">[</tt><tt class="py-name">j</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1473"></a><tt class="py-lineno">1473</tt>  <tt class="py-line"> </tt>
<a name="Structure.removeDuplicate"></a><div id="Structure.removeDuplicate-def"><a name="L1474"></a><tt class="py-lineno">1474</tt> <a class="py-toggle" href="#" id="Structure.removeDuplicate-toggle" onclick="return toggle('Structure.removeDuplicate');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#removeDuplicate">removeDuplicate</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">tiny</tt><tt class="py-op">=</tt><tt class="py-number">0.001</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.removeDuplicate-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.removeDuplicate-expanded"><a name="L1475"></a><tt class="py-lineno">1475</tt>  <tt class="py-line">        <tt class="py-docstring">"""Removes duplicate atoms in cell. By *duplicate* is understood the atoms</tt> </tt>
<a name="L1476"></a><tt class="py-lineno">1476</tt>  <tt class="py-line"><tt class="py-docstring">    with the distance to other atom lower than *tiny*."""</tt> </tt>
<a name="L1477"></a><tt class="py-lineno">1477</tt>  <tt class="py-line">        <tt class="py-name">l</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L1478"></a><tt class="py-lineno">1478</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-770" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-770', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-771" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-771', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1479"></a><tt class="py-lineno">1479</tt>  <tt class="py-line">            <tt class="py-keyword">for</tt> <tt class="py-name">j</tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-772" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-772', 'i', 'link-58');">i</a></tt><tt class="py-op">+</tt><tt class="py-number">1</tt><tt class="py-op">,</tt><tt id="link-773" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-773', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1480"></a><tt class="py-lineno">1480</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-774" class="py-name" targets="Method p4vasp.Structure.Structure.mindist()=p4vasp.Structure.Structure-class.html#mindist"><a title="p4vasp.Structure.Structure.mindist" class="py-name" href="#" onclick="return doclink('link-774', 'mindist', 'link-774');">mindist</a></tt><tt class="py-op">(</tt><tt id="link-775" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-775', 'i', 'link-58');">i</a></tt><tt class="py-op">,</tt><tt class="py-name">j</tt><tt class="py-op">)</tt><tt class="py-op">&lt;</tt><tt class="py-name">tiny</tt><tt class="py-op">:</tt> </tt>
<a name="L1481"></a><tt class="py-lineno">1481</tt>  <tt class="py-line">                    <tt class="py-keyword">if</tt> <tt class="py-name">j</tt> <tt class="py-keyword">not</tt> <tt class="py-keyword">in</tt> <tt class="py-name">l</tt><tt class="py-op">:</tt> </tt>
<a name="L1482"></a><tt class="py-lineno">1482</tt>  <tt class="py-line">                        <tt class="py-name">l</tt><tt class="py-op">.</tt><tt id="link-776" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-776', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt class="py-name">j</tt><tt class="py-op">)</tt> </tt>
<a name="L1483"></a><tt class="py-lineno">1483</tt>  <tt class="py-line"><tt class="py-comment">#    print "duplicate",l</tt> </tt>
<a name="L1484"></a><tt class="py-lineno">1484</tt>  <tt class="py-line">        <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-777" class="py-name" targets="Method p4vasp.Structure.Structure.remove()=p4vasp.Structure.Structure-class.html#remove,Method p4vasp.repository.Repository.remove()=p4vasp.repository.Repository-class.html#remove"><a title="p4vasp.Structure.Structure.remove
p4vasp.repository.Repository.remove" class="py-name" href="#" onclick="return doclink('link-777', 'remove', 'link-777');">remove</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">)</tt> </tt>
</div><a name="L1485"></a><tt class="py-lineno">1485</tt>  <tt class="py-line"> </tt>
<a name="Structure.createMultiplied"></a><div id="Structure.createMultiplied-def"><a name="L1486"></a><tt class="py-lineno">1486</tt> <a class="py-toggle" href="#" id="Structure.createMultiplied-toggle" onclick="return toggle('Structure.createMultiplied');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#createMultiplied">createMultiplied</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">,</tt><tt class="py-param">n11</tt><tt class="py-op">,</tt><tt class="py-param">n12</tt><tt class="py-op">,</tt><tt class="py-param">n13</tt><tt class="py-op">,</tt><tt class="py-param">n21</tt><tt class="py-op">,</tt><tt class="py-param">n22</tt><tt class="py-op">,</tt><tt class="py-param">n23</tt><tt class="py-op">,</tt><tt class="py-param">n31</tt><tt class="py-op">,</tt><tt class="py-param">n32</tt><tt class="py-op">,</tt><tt class="py-param">n33</tt><tt class="py-op">,</tt><tt class="py-param">tinydist</tt><tt class="py-op">=</tt><tt class="py-number">0.01</tt><tt class="py-op">,</tt><tt class="py-param">tinydet</tt><tt class="py-op">=</tt><tt class="py-number">0.01</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.createMultiplied-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.createMultiplied-expanded"><a name="L1487"></a><tt class="py-lineno">1487</tt>  <tt class="py-line">        <tt class="py-docstring">"""New Structure is returned with the lattice vectors</tt> </tt>
<a name="L1488"></a><tt class="py-lineno">1488</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1489"></a><tt class="py-lineno">1489</tt>  <tt class="py-line"><tt class="py-docstring">      a1 -&gt; n11*a1+n12*a2+n13*a3</tt> </tt>
<a name="L1490"></a><tt class="py-lineno">1490</tt>  <tt class="py-line"><tt class="py-docstring">      a2 -&gt; n21*a1+n22*a2+n23*a3</tt> </tt>
<a name="L1491"></a><tt class="py-lineno">1491</tt>  <tt class="py-line"><tt class="py-docstring">      a3 -&gt; n31*a1+n32*a2+n33*a3</tt> </tt>
<a name="L1492"></a><tt class="py-lineno">1492</tt>  <tt class="py-line"><tt class="py-docstring"></tt> </tt>
<a name="L1493"></a><tt class="py-lineno">1493</tt>  <tt class="py-line"><tt class="py-docstring">    Coefficients nij should be integer numbers.</tt> </tt>
<a name="L1494"></a><tt class="py-lineno">1494</tt>  <tt class="py-line"><tt class="py-docstring">    Duplicate atoms are removed from the structure. The minimal allowed distance</tt> </tt>
<a name="L1495"></a><tt class="py-lineno">1495</tt>  <tt class="py-line"><tt class="py-docstring">    is *tinydist*. The minimal allowed volume of the new cell is tinydet.</tt> </tt>
<a name="L1496"></a><tt class="py-lineno">1496</tt>  <tt class="py-line"><tt class="py-docstring">    """</tt> </tt>
<a name="L1497"></a><tt class="py-lineno">1497</tt>  <tt class="py-line">        <tt class="py-name">s</tt><tt class="py-op">=</tt><tt class="py-name">self</tt> </tt>
<a name="L1498"></a><tt class="py-lineno">1498</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">=</tt><tt id="link-778" class="py-name"><a title="p4vasp.Structure
p4vasp.Structure.Structure
p4vasp.cStructure.Structure" class="py-name" href="#" onclick="return doclink('link-778', 'Structure', 'link-294');">Structure</a></tt><tt class="py-op">(</tt><tt class="py-name">s</tt><tt class="py-op">)</tt> </tt>
<a name="L1499"></a><tt class="py-lineno">1499</tt>  <tt class="py-line">        <tt id="link-779" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-779', 'm', 'link-84');">m</a></tt><tt class="py-op">=</tt><tt id="link-780" class="py-name" targets="Class p4vasp.cmatrix.Matrix=p4vasp.cmatrix.Matrix-class.html,Class p4vasp.matrix.Matrix=p4vasp.matrix.Matrix-class.html"><a title="p4vasp.cmatrix.Matrix
p4vasp.matrix.Matrix" class="py-name" href="#" onclick="return doclink('link-780', 'Matrix', 'link-780');">Matrix</a></tt><tt class="py-op">(</tt><tt class="py-name">ns</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">)</tt> </tt>
<a name="L1500"></a><tt class="py-lineno">1500</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt class="py-name">abs</tt><tt class="py-op">(</tt><tt id="link-781" class="py-name"><a title="p4vasp.cmatrix.Matrix.m" class="py-name" href="#" onclick="return doclink('link-781', 'm', 'link-84');">m</a></tt><tt class="py-op">.</tt><tt id="link-782" class="py-name" targets="Method p4vasp.cmatrix.Matrix.det()=p4vasp.cmatrix.Matrix-class.html#det,Method p4vasp.matrix.Matrix.det()=p4vasp.matrix.Matrix-class.html#det"><a title="p4vasp.cmatrix.Matrix.det
p4vasp.matrix.Matrix.det" class="py-name" href="#" onclick="return doclink('link-782', 'det', 'link-782');">det</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">&lt;</tt><tt class="py-name">tinydet</tt><tt class="py-op">:</tt> </tt>
<a name="L1501"></a><tt class="py-lineno">1501</tt>  <tt class="py-line">            <tt id="link-783" class="py-name"><a title="p4vasp.msg" class="py-name" href="#" onclick="return doclink('link-783', 'msg', 'link-391');">msg</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt><tt class="py-op">.</tt><tt id="link-784" class="py-name" targets="Method p4vasp.message.MessageDriver.error()=p4vasp.message.MessageDriver-class.html#error,Method p4vasp.schedule'.Process.error()=p4vasp.schedule%27.Process-class.html#error"><a title="p4vasp.message.MessageDriver.error
p4vasp.schedule'.Process.error" class="py-name" href="#" onclick="return doclink('link-784', 'error', 'link-784');">error</a></tt><tt class="py-op">(</tt><tt class="py-string">"New basis illdefined."</tt><tt class="py-op">)</tt> </tt>
<a name="L1502"></a><tt class="py-lineno">1502</tt>  <tt class="py-line">            <tt class="py-keyword">return</tt> <tt class="py-name">None</tt> </tt>
<a name="L1503"></a><tt class="py-lineno">1503</tt>  <tt class="py-line">        <tt class="py-name">min1</tt><tt class="py-op">=</tt><tt class="py-name">min</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n11</tt><tt class="py-op">,</tt><tt class="py-name">n21</tt><tt class="py-op">,</tt><tt class="py-name">n31</tt><tt class="py-op">,</tt><tt class="py-name">n11</tt><tt class="py-op">+</tt><tt class="py-name">n21</tt><tt class="py-op">,</tt><tt class="py-name">n21</tt><tt class="py-op">+</tt><tt class="py-name">n31</tt><tt class="py-op">,</tt><tt class="py-name">n31</tt><tt class="py-op">+</tt><tt class="py-name">n11</tt><tt class="py-op">)</tt> </tt>
<a name="L1504"></a><tt class="py-lineno">1504</tt>  <tt class="py-line">        <tt class="py-name">max1</tt><tt class="py-op">=</tt><tt class="py-name">max</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n11</tt><tt class="py-op">,</tt><tt class="py-name">n21</tt><tt class="py-op">,</tt><tt class="py-name">n31</tt><tt class="py-op">,</tt><tt class="py-name">n11</tt><tt class="py-op">+</tt><tt class="py-name">n21</tt><tt class="py-op">,</tt><tt class="py-name">n21</tt><tt class="py-op">+</tt><tt class="py-name">n31</tt><tt class="py-op">,</tt><tt class="py-name">n31</tt><tt class="py-op">+</tt><tt class="py-name">n11</tt><tt class="py-op">)</tt> </tt>
<a name="L1505"></a><tt class="py-lineno">1505</tt>  <tt class="py-line">        <tt class="py-name">min2</tt><tt class="py-op">=</tt><tt class="py-name">min</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n12</tt><tt class="py-op">,</tt><tt class="py-name">n22</tt><tt class="py-op">,</tt><tt class="py-name">n32</tt><tt class="py-op">,</tt><tt class="py-name">n12</tt><tt class="py-op">+</tt><tt class="py-name">n22</tt><tt class="py-op">,</tt><tt class="py-name">n22</tt><tt class="py-op">+</tt><tt class="py-name">n32</tt><tt class="py-op">,</tt><tt class="py-name">n32</tt><tt class="py-op">+</tt><tt class="py-name">n12</tt><tt class="py-op">)</tt> </tt>
<a name="L1506"></a><tt class="py-lineno">1506</tt>  <tt class="py-line">        <tt class="py-name">max2</tt><tt class="py-op">=</tt><tt class="py-name">max</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n12</tt><tt class="py-op">,</tt><tt class="py-name">n22</tt><tt class="py-op">,</tt><tt class="py-name">n32</tt><tt class="py-op">,</tt><tt class="py-name">n12</tt><tt class="py-op">+</tt><tt class="py-name">n22</tt><tt class="py-op">,</tt><tt class="py-name">n22</tt><tt class="py-op">+</tt><tt class="py-name">n32</tt><tt class="py-op">,</tt><tt class="py-name">n32</tt><tt class="py-op">+</tt><tt class="py-name">n12</tt><tt class="py-op">)</tt> </tt>
<a name="L1507"></a><tt class="py-lineno">1507</tt>  <tt class="py-line">        <tt class="py-name">min3</tt><tt class="py-op">=</tt><tt class="py-name">min</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n13</tt><tt class="py-op">,</tt><tt class="py-name">n23</tt><tt class="py-op">,</tt><tt class="py-name">n33</tt><tt class="py-op">,</tt><tt class="py-name">n13</tt><tt class="py-op">+</tt><tt class="py-name">n23</tt><tt class="py-op">,</tt><tt class="py-name">n23</tt><tt class="py-op">+</tt><tt class="py-name">n33</tt><tt class="py-op">,</tt><tt class="py-name">n33</tt><tt class="py-op">+</tt><tt class="py-name">n13</tt><tt class="py-op">)</tt> </tt>
<a name="L1508"></a><tt class="py-lineno">1508</tt>  <tt class="py-line">        <tt class="py-name">max3</tt><tt class="py-op">=</tt><tt class="py-name">max</tt><tt class="py-op">(</tt><tt class="py-number">0</tt><tt class="py-op">,</tt><tt class="py-name">n13</tt><tt class="py-op">,</tt><tt class="py-name">n23</tt><tt class="py-op">,</tt><tt class="py-name">n33</tt><tt class="py-op">,</tt><tt class="py-name">n13</tt><tt class="py-op">+</tt><tt class="py-name">n23</tt><tt class="py-op">,</tt><tt class="py-name">n23</tt><tt class="py-op">+</tt><tt class="py-name">n33</tt><tt class="py-op">,</tt><tt class="py-name">n33</tt><tt class="py-op">+</tt><tt class="py-name">n13</tt><tt class="py-op">)</tt> </tt>
<a name="L1509"></a><tt class="py-lineno">1509</tt>  <tt class="py-line"> </tt>
<a name="L1510"></a><tt class="py-lineno">1510</tt>  <tt class="py-line">    <tt class="py-comment">#  print min1,max1,min2,max2,min3,max3</tt> </tt>
<a name="L1511"></a><tt class="py-lineno">1511</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-785" class="py-name"><a title="p4vasp.Structure.Structure.setCartesian" class="py-name" href="#" onclick="return doclink('link-785', 'setCartesian', 'link-478');">setCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1512"></a><tt class="py-lineno">1512</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-786" class="py-name" targets="Method p4vasp.Structure.Structure.replicateCell()=p4vasp.Structure.Structure-class.html#replicateCell"><a title="p4vasp.Structure.Structure.replicateCell" class="py-name" href="#" onclick="return doclink('link-786', 'replicateCell', 'link-786');">replicateCell</a></tt><tt class="py-op">(</tt><tt class="py-name">max1</tt><tt class="py-op">-</tt><tt class="py-name">min1</tt><tt class="py-op">,</tt><tt class="py-name">max2</tt><tt class="py-op">-</tt><tt class="py-name">min2</tt><tt class="py-op">,</tt><tt class="py-name">max3</tt><tt class="py-op">-</tt><tt class="py-name">min3</tt><tt class="py-op">)</tt> </tt>
<a name="L1513"></a><tt class="py-lineno">1513</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-787" class="py-name" targets="Method p4vasp.Structure.Structure.translate()=p4vasp.Structure.Structure-class.html#translate"><a title="p4vasp.Structure.Structure.translate" class="py-name" href="#" onclick="return doclink('link-787', 'translate', 'link-787');">translate</a></tt><tt class="py-op">(</tt><tt class="py-name">min1</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">min2</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">min3</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1514"></a><tt class="py-lineno">1514</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">n11</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n12</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n13</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1515"></a><tt class="py-lineno">1515</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">n21</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n22</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n23</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1516"></a><tt class="py-lineno">1516</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">n31</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n32</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">+</tt><tt class="py-name">n33</tt><tt class="py-op">*</tt><tt class="py-name">s</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1517"></a><tt class="py-lineno">1517</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-788" class="py-name"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-788', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1518"></a><tt class="py-lineno">1518</tt>  <tt class="py-line">        <tt class="py-name">l</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-op">]</tt> </tt>
<a name="L1519"></a><tt class="py-lineno">1519</tt>  <tt class="py-line">        <tt class="py-keyword">for</tt> <tt id="link-789" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-789', 'i', 'link-58');">i</a></tt> <tt class="py-keyword">in</tt> <tt class="py-name">range</tt><tt class="py-op">(</tt><tt id="link-790" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-790', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">ns</tt><tt class="py-op">)</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
<a name="L1520"></a><tt class="py-lineno">1520</tt>  <tt class="py-line">            <tt class="py-name">v</tt><tt class="py-op">=</tt><tt class="py-name">ns</tt><tt class="py-op">[</tt><tt id="link-791" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-791', 'i', 'link-58');">i</a></tt><tt class="py-op">]</tt> </tt>
<a name="L1521"></a><tt class="py-lineno">1521</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">min</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">&lt;</tt><tt class="py-number">0</tt> <tt class="py-keyword">or</tt> <tt class="py-name">max</tt><tt class="py-op">(</tt><tt class="py-name">v</tt><tt class="py-op">)</tt><tt class="py-op">&gt;</tt><tt class="py-number">1</tt><tt class="py-op">:</tt> </tt>
<a name="L1522"></a><tt class="py-lineno">1522</tt>  <tt class="py-line">                <tt class="py-name">l</tt><tt class="py-op">.</tt><tt id="link-792" class="py-name"><a title="p4vasp.Structure.AtomInfo.append
p4vasp.Structure.Structure.append
p4vasp.cStructure.AtomInfo.append
p4vasp.cStructure.Structure.append
p4vasp.graph.Graph.append
p4vasp.graph.World.append
p4vasp.repository.Repository.append" class="py-name" href="#" onclick="return doclink('link-792', 'append', 'link-63');">append</a></tt><tt class="py-op">(</tt><tt id="link-793" class="py-name"><a title="p4vasp.paint3d.OpenGLPaint3D.i" class="py-name" href="#" onclick="return doclink('link-793', 'i', 'link-58');">i</a></tt><tt class="py-op">)</tt> </tt>
<a name="L1523"></a><tt class="py-lineno">1523</tt>  <tt class="py-line">    <tt class="py-comment">#  print ns.toString()</tt> </tt>
<a name="L1524"></a><tt class="py-lineno">1524</tt>  <tt class="py-line"> </tt>
<a name="L1525"></a><tt class="py-lineno">1525</tt>  <tt class="py-line">    <tt class="py-comment">#  print l</tt> </tt>
<a name="L1526"></a><tt class="py-lineno">1526</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-794" class="py-name"><a title="p4vasp.Structure.Structure.remove
p4vasp.repository.Repository.remove" class="py-name" href="#" onclick="return doclink('link-794', 'remove', 'link-777');">remove</a></tt><tt class="py-op">(</tt><tt class="py-name">l</tt><tt class="py-op">)</tt> </tt>
<a name="L1527"></a><tt class="py-lineno">1527</tt>  <tt class="py-line">        <tt class="py-name">ns</tt><tt class="py-op">.</tt><tt id="link-795" class="py-name" targets="Method p4vasp.Structure.Structure.removeDuplicate()=p4vasp.Structure.Structure-class.html#removeDuplicate"><a title="p4vasp.Structure.Structure.removeDuplicate" class="py-name" href="#" onclick="return doclink('link-795', 'removeDuplicate', 'link-795');">removeDuplicate</a></tt><tt class="py-op">(</tt><tt class="py-name">tinydist</tt><tt class="py-op">)</tt> </tt>
<a name="L1528"></a><tt class="py-lineno">1528</tt>  <tt class="py-line">        <tt class="py-keyword">return</tt> <tt class="py-name">ns</tt> </tt>
</div><a name="L1529"></a><tt class="py-lineno">1529</tt>  <tt class="py-line"> </tt>
<a name="Structure.correctScaling"></a><div id="Structure.correctScaling-def"><a name="L1530"></a><tt class="py-lineno">1530</tt> <a class="py-toggle" href="#" id="Structure.correctScaling-toggle" onclick="return toggle('Structure.correctScaling');">-</a><tt class="py-line">    <tt class="py-keyword">def</tt> <a class="py-def-name" href="p4vasp.Structure.Structure-class.html#correctScaling">correctScaling</a><tt class="py-op">(</tt><tt class="py-param">self</tt><tt class="py-op">)</tt><tt class="py-op">:</tt> </tt>
</div><div id="Structure.correctScaling-collapsed" style="display:none;" pad="++++" indent="++++++++"></div><div id="Structure.correctScaling-expanded"><a name="L1531"></a><tt class="py-lineno">1531</tt>  <tt class="py-line">        <tt class="py-name">flag</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-796" class="py-name"><a title="p4vasp.Structure.Structure.isCartesian" class="py-name" href="#" onclick="return doclink('link-796', 'isCartesian', 'link-396');">isCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1532"></a><tt class="py-lineno">1532</tt>  <tt class="py-line">        <tt class="py-name">scaling</tt><tt class="py-op">=</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt> </tt>
<a name="L1533"></a><tt class="py-lineno">1533</tt>  <tt class="py-line">        <tt class="py-keyword">if</tt> <tt id="link-797" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-797', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">scaling</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-number">1</tt><tt class="py-op">:</tt> </tt>
<a name="L1534"></a><tt class="py-lineno">1534</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">!=</tt><tt class="py-number">1.0</tt><tt class="py-op">:</tt> </tt>
<a name="L1535"></a><tt class="py-lineno">1535</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-798" class="py-name"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-798', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1536"></a><tt class="py-lineno">1536</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">&gt;</tt><tt class="py-number">0</tt><tt class="py-op">:</tt> </tt>
<a name="L1537"></a><tt class="py-lineno">1537</tt>  <tt class="py-line">                    <tt class="py-name">s</tt><tt class="py-op">=</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1538"></a><tt class="py-lineno">1538</tt>  <tt class="py-line">                <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1539"></a><tt class="py-lineno">1539</tt>  <tt class="py-line">                    <tt class="py-name">V0</tt><tt class="py-op">=</tt><tt class="py-name">abs</tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">.</tt><tt id="link-799" class="py-name"><a title="p4vasp.cmatrix.Vector.cross
p4vasp.matrix.Vector.cross" class="py-name" href="#" onclick="return doclink('link-799', 'cross', 'link-436');">cross</a></tt><tt class="py-op">(</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">)</tt> </tt>
<a name="L1540"></a><tt class="py-lineno">1540</tt>  <tt class="py-line">                    <tt class="py-name">s</tt><tt class="py-op">=</tt><tt class="py-name">pow</tt><tt class="py-op">(</tt><tt class="py-name">abs</tt><tt class="py-op">(</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">)</tt><tt class="py-op">/</tt><tt class="py-name">V0</tt><tt class="py-op">,</tt><tt class="py-number">1.0</tt><tt class="py-op">/</tt><tt class="py-number">3.0</tt><tt class="py-op">)</tt> </tt>
<a name="L1541"></a><tt class="py-lineno">1541</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">s</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1542"></a><tt class="py-lineno">1542</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">s</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1543"></a><tt class="py-lineno">1543</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">s</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1544"></a><tt class="py-lineno">1544</tt>  <tt class="py-line"> </tt>
<a name="L1545"></a><tt class="py-lineno">1545</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-number">1.0</tt><tt class="py-op">]</tt> </tt>
<a name="L1546"></a><tt class="py-lineno">1546</tt>  <tt class="py-line">                <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-800" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-800', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1547"></a><tt class="py-lineno">1547</tt>  <tt class="py-line">                <tt class="py-keyword">if</tt> <tt class="py-name">flag</tt><tt class="py-op">:</tt> </tt>
<a name="L1548"></a><tt class="py-lineno">1548</tt>  <tt class="py-line">                    <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-801" class="py-name"><a title="p4vasp.Structure.Structure.setCartesian" class="py-name" href="#" onclick="return doclink('link-801', 'setCartesian', 'link-478');">setCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1549"></a><tt class="py-lineno">1549</tt>  <tt class="py-line">        <tt class="py-keyword">elif</tt> <tt id="link-802" class="py-name"><a title="p4vasp.cStructure.Structure.len" class="py-name" href="#" onclick="return doclink('link-802', 'len', 'link-19');">len</a></tt><tt class="py-op">(</tt><tt class="py-name">scaling</tt><tt class="py-op">)</tt><tt class="py-op">==</tt><tt class="py-number">3</tt><tt class="py-op">:</tt> </tt>
<a name="L1550"></a><tt class="py-lineno">1550</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-803" class="py-name"><a title="p4vasp.Structure.Structure.setDirect
p4vasp.cStructure.Structure.setDirect" class="py-name" href="#" onclick="return doclink('link-803', 'setDirect', 'link-500');">setDirect</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1551"></a><tt class="py-lineno">1551</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">0</tt><tt class="py-op">]</tt> </tt>
<a name="L1552"></a><tt class="py-lineno">1552</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">1</tt><tt class="py-op">]</tt> </tt>
<a name="L1553"></a><tt class="py-lineno">1553</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">=</tt><tt class="py-name">scaling</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt><tt class="py-op">*</tt><tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">basis</tt><tt class="py-op">[</tt><tt class="py-number">2</tt><tt class="py-op">]</tt> </tt>
<a name="L1554"></a><tt class="py-lineno">1554</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt class="py-name">scaling</tt><tt class="py-op">=</tt><tt class="py-op">[</tt><tt class="py-number">1.0</tt><tt class="py-op">]</tt> </tt>
<a name="L1555"></a><tt class="py-lineno">1555</tt>  <tt class="py-line">            <tt class="py-name">self</tt><tt class="py-op">.</tt><tt id="link-804" class="py-name"><a title="p4vasp.Structure.Structure.updateRecipBasis
p4vasp.cStructure.Structure.updateRecipBasis" class="py-name" href="#" onclick="return doclink('link-804', 'updateRecipBasis', 'link-288');">updateRecipBasis</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1556"></a><tt class="py-lineno">1556</tt>  <tt class="py-line">            <tt class="py-keyword">if</tt> <tt class="py-name">flag</tt><tt class="py-op">:</tt> </tt>
<a name="L1557"></a><tt class="py-lineno">1557</tt>  <tt class="py-line">                <tt id="link-805" class="py-name"><a title="p4vasp.Structure.Structure.setCartesian" class="py-name" href="#" onclick="return doclink('link-805', 'setCartesian', 'link-478');">setCartesian</a></tt><tt class="py-op">(</tt><tt class="py-op">)</tt> </tt>
<a name="L1558"></a><tt class="py-lineno">1558</tt>  <tt class="py-line">        <tt class="py-keyword">else</tt><tt class="py-op">:</tt> </tt>
<a name="L1559"></a><tt class="py-lineno">1559</tt>  <tt class="py-line">            <tt class="py-keyword">raise</tt> <tt class="py-string">"Bad Structure.scaling: %s"</tt><tt class="py-op">%</tt><tt class="py-name">str</tt><tt class="py-op">(</tt><tt class="py-name">scaling</tt><tt class="py-op">)</tt> </tt>
</div></div><a name="L1560"></a><tt class="py-lineno">1560</tt>  <tt class="py-line"> </tt><script type="text/javascript">
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